4-propionamido-N-(4-((5,8,11-trimethyl-6-oxo-6,11-dihydro-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-2-yl)amino)phenyl)benzamide

ID: ALA4206831

Chembl Id: CHEMBL4206831

PubChem CID: 129900111

Max Phase: Preclinical

Molecular Formula: C30H29N7O3

Molecular Weight: 535.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)cc2)cc1

Standard InChI:  InChI=1S/C30H29N7O3/c1-5-26(38)32-20-9-7-19(8-10-20)28(39)33-21-11-13-22(14-12-21)34-30-31-17-25-27(35-30)36(3)24-15-6-18(2)16-23(24)29(40)37(25)4/h6-17H,5H2,1-4H3,(H,32,38)(H,33,39)(H,31,34,35)

Standard InChI Key:  KGXBCWANASZZQG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4206831

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: Yes

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 535.61

Molecular Weight (Monoisotopic): 535.2332

AlogP: 5.49

#Rotatable Bonds: 6

Polar Surface Area: 119.56

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.25

CX Basic pKa: 4.64

CX LogP: 4.95

CX LogD: 4.95

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.30

Np Likeness Score: -1.19

References

1. Ferguson FM, Doctor ZM, Chaikuad A, Sim T, Kim ND, Knapp S, Gray NS..  (2017)  Characterization of a highly selective inhibitor of the Aurora kinases.,  27  (18): [PMID:28818446] [10.1016/j.bmcl.2017.08.016]

Source

Source(1):

• Scientific Literature