DACTOLISIB

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII RUJ6Z9Y0DT
EPA CompTox DTXSID10238599

Structure

InChI Key JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Smiles Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChI
InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H23N5O
Molecular Weight 469.55
AlogP 5.89
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 76.5
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 36.0

Pharmacology

Mechanism of Action Action Reference
PI3-kinase class I inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family Atypical protein kinase FRAP subfamily
- 1.43-97 - - 95.4
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family
- 1.43-97 - - 95.4
Enzyme Transferase
15-93 4-703.9 - - 64.4-92
Enzyme
15-93 4-703.9 - - 64.4-92
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- 2 - - -
Unclassified protein
- 44 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.7-93 1.43-910 - - 24.22-95.4
Trypanosoma brucei brucei
1.995-2.5 - - - -

Target Conservation

Protein: PI3-kinase class I
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Organism : Homo sapiens
O00329 ENSG00000171608
Protein: PI3-kinase class I
Description: Phosphatidylinositol 3-kinase regulatory subunit beta
Organism : Homo sapiens
O00459 ENSG00000105647
Protein: PI3-kinase class I
Description: Phosphatidylinositol 3-kinase regulatory subunit alpha
Organism : Homo sapiens
P27986 ENSG00000145675
Protein: PI3-kinase class I
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Organism : Homo sapiens
P42336 ENSG00000121879
Protein: PI3-kinase class I
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
Organism : Homo sapiens
P42338 ENSG00000051382
Protein: Serine/threonine-protein kinase mTOR
Description: Serine/threonine-protein kinase mTOR
Organism : Homo sapiens
P42345 ENSG00000198793
Protein: PI3-kinase class I
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Organism : Homo sapiens
P48736 ENSG00000105851
Protein: PI3-kinase class I
Description: Phosphoinositide 3-kinase regulatory subunit 5
Organism : Homo sapiens
Q8WYR1 ENSG00000141506
Protein: PI3-kinase class I
Description: Phosphatidylinositol 3-kinase regulatory subunit gamma
Organism : Homo sapiens
Q92569 ENSG00000117461

Cross References

Resources Reference
ChEBI 71952
ChEMBL CHEMBL1879463
DrugBank DB11651
FDA SRS RUJ6Z9Y0DT
Guide to Pharmacology 7950
PubChem 11977753
SureChEMBL SCHEMBL143623
ZINC ZINC000024760115
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