ALVOCIDIB

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Synonyms
Status
Keyword(s): Invesigational;Human Metabolites; Agrochemical
Molecule Category Free-form
UNII 45AD6X575G

Structure

InChI Key BIIVYFLTOXDAOV-YVEFUNNKSA-N
Smiles CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChI
InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20ClNO5
Molecular Weight 401.85
AlogP 3.3
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 94.14
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Mechanism of Action Action Reference
Cyclin-dependent kinase 1 inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase CRIK subfamily
- - 110-110 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase GEK subfamily
- - 650-650 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase GRK family AGC protein kinase GRK subfamily
- - 650-980 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC delta subfamily
- 890 350-590 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC eta subfamily
- 480 350-380 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase RSK subfamily
- - 720-800 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PIM family
- - 520-770 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PKD family
- - 170-520 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RSKb family CAMK protein kinase RSKb subfamily
- - 720-800 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- 27-960 200-550 40-190 99
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK5 subfamily
- 60-272 43-110 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK7 subfamily
- 10-875 23-23 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK8 subfamily
- - 57-120 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK9 subfamily
- 2.5-20 6.4-6.4 3-3 100
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase PCTAIRE
- - 480-480 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase PFTAIRE
- - 110-330 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase TAIRE subfamily
- - 180-440 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDKL family
- - 7.1 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase DYRK family CMGC protein kinase Dyrk1 subfamily
- 300 77-84 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- 280-770 730-730 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK5
- - 620-620 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family
- - 330-330 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase RCK family CMGC protein kinase MAK
- - 0.69-28 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group
- 27-960 200-550 40-190 100
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase CAMKK family Other protein kinase Meta subfamily
- - 19-430 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase IKK family
- - 470 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NAK family
- - 370-370 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NKF4 family
- - 450 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PEK family Other protein kinase HRI
- - 870 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase ULK family
- - 470 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase KHS subfamily
- - 89 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase TAO subfamily
- - 99-250 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- - 180 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- - 890 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- - 520-750 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- - 35-180 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- - 35-180 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase IRAK family
- - 540 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase HH498 subfamily
- - 55-55 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
- - 450-670 - -
Enzyme Kinase Protein Kinase
- 27-960 520-770 40-190 100
Enzyme Kinase Protein kinase regulatory subunit
- 60-272 - - -
Enzyme Transferase
- - 870 - -
Enzyme
- 27-960 520-770 40-190 100
Other cytosolic protein
- 2.5-960 - 3-190 84-100
Unclassified protein
- 514 - 3 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Asteroidea
- 90-200 - - -
Homo sapiens
34-208.4 2.5-960 6.4-800 3-190 62-100
Human immunodeficiency virus 1
15 - - - -
Marthasterias glacialis
- 400 - - -
Mus musculus
- 7-80 - - -
Rattus norvegicus
- 300 - - -
Sus scrofa
- 360 - - -

Target Conservation

Protein: Cyclin-dependent kinase 1
Description: Cyclin-dependent kinase 1
Organism : Homo sapiens
P06493 ENSG00000170312
Protein: Cyclin-dependent kinase 4
Description: Cyclin-dependent kinase 4
Organism : Homo sapiens
P11802 ENSG00000135446
Protein: Cyclin-dependent kinase 2
Description: Cyclin-dependent kinase 2
Organism : Homo sapiens
P24941 ENSG00000123374
Protein: Cyclin-dependent kinase 7
Description: Cyclin-dependent kinase 7
Organism : Homo sapiens
P50613 ENSG00000134058
Protein: Cyclin-dependent kinase 9
Description: Cyclin-dependent kinase 9
Organism : Homo sapiens
P50750 ENSG00000136807
Protein: Cyclin-dependent kinase 6
Description: Cyclin-dependent kinase 6
Organism : Homo sapiens
Q00534 ENSG00000105810

Cross References

Resources Reference
ChEBI 47344
ChEMBL CHEMBL428690
DrugBank DB03496
FDA SRS 45AD6X575G
Guide to Pharmacology 5680
PDB CPB
PharmGKB PA452627
SureChEMBL SCHEMBL3652
ZINC ZINC000021288966
CONTENTS