ID: ALA4538743

Max Phase: Preclinical

Molecular Formula: C28H29N7O2

Molecular Weight: 495.59

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1ccoc1

Standard InChI:  InChI=1S/C28H29N7O2/c1-3-26(36)31-24-6-4-5-7-25(24)32-27-23(20-12-17-37-19-20)18-29-28(33-27)30-21-8-10-22(11-9-21)35-15-13-34(2)14-16-35/h3-12,17-19H,1,13-16H2,2H3,(H,31,36)(H2,29,30,32,33)

Standard InChI Key:  GXJDMPRJLZBMRV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 495.59

Molecular Weight (Monoisotopic): 495.2383

AlogP: 5.10

#Rotatable Bonds: 8

Polar Surface Area: 98.56

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.86

CX Basic pKa: 7.96

CX LogP: 4.94

CX LogD: 4.27

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -1.04

References

1. Du G, Rao S, Gurbani D, Henning NJ, Jiang J, Che J, Yang A, Ficarro SB, Marto JA, Aguirre AJ, Sorger PK, Westover KD, Zhang T, Gray NS..  (2020)  Structure-Based Design of a Potent and Selective Covalent Inhibitor for SRC Kinase That Targets a P-Loop Cysteine.,  63  (4): [PMID:31935084] [10.1021/acs.jmedchem.9b01502]

Source

Source(1):

• Scientific Literature