MILCICLIB

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Synonyms
Status
Molecule Category Free-form
UNII 688000M8S8
EPA CompTox DTXSID80230186

Structure

InChI Key RXZMYLDMFYNEIM-UHFFFAOYSA-N
Smiles CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2
InChI
InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H32N8O
Molecular Weight 460.59
AlogP 2.57
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 91.21
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0

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 CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- 5-590 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK5 subfamily
- 4-383 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK7 subfamily
- 150-270 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group
- 5-590 - - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase WEE family Other protein kinase WEE1
- - 26.6 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase WEE family
- - 13.6-990 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- 478 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 668 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 209 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Trk family
- 53 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 920 - - -
Enzyme Kinase Protein kinase regulatory subunit
- 4-383 - - -
Other cytosolic protein
- 5-590 - - -
Unclassified protein
- 270 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 4-720 13.6-990 - -
Trypanosoma brucei
- 610 - - -
Trypanosoma brucei brucei
- 48-170 - - -

Target Conservation

Protein: Nerve growth factor receptor Trk-A
Description: High affinity nerve growth factor receptor
Organism : Homo sapiens
P04629 ENSG00000198400
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

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL564829
DrugBank DB16232
FDA SRS 688000M8S8
Guide to Pharmacology 7938
PDB P48
PubChem 16718576
SureChEMBL SCHEMBL619139
ZINC ZINC000053119602
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