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

ID: ALA3969370

Chembl Id: CHEMBL3969370

PubChem CID: 134153498

Max Phase: Preclinical

Molecular Formula: C30H27N7O3

Molecular Weight: 533.59

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H27N7O3/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/h5-17H,1H2,2-4H3,(H,32,38)(H,33,39)(H,31,34,35)

Standard InChI Key:  CPKWRHVMDOSXKE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3969370

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

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: 533.59

Molecular Weight (Monoisotopic): 533.2175

AlogP: 5.26

#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: 13.41

CX Basic pKa: 3.64

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.29

Np Likeness Score: -0.95

References

1. Ferguson FM, Ni J, Zhang T, Tesar B, Sim T, Kim ND, Deng X, Brown JR, Zhao JJ, Gray NS..  (2016)  Discovery of a Series of 5,11-Dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-ones as Selective PI3K-δ/γ Inhibitors.,  7  (10): [PMID:27774127] [10.1021/acsmedchemlett.6b00209]

2. 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