ID: ALA4783568

Max Phase: Preclinical

Molecular Formula: C32H32ClN9O4

Molecular Weight: 642.12

Molecule Type: Unknown

Representations

Canonical SMILES:  CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CNc3c(NCCNC(=O)/C(C#N)=C/C(C)C)c(=O)c3=O)cc2)ncc1Cl

Standard InChI:  InChI=1S/C32H32ClN9O4/c1-18(2)14-20(15-34)30(45)37-13-12-36-25-26(28(44)27(25)43)38-16-19-8-10-21(11-9-19)40-32-39-17-23(33)29(42-32)41-24-7-5-4-6-22(24)31(46)35-3/h4-11,14,17-18,36,38H,12-13,16H2,1-3H3,(H,35,46)(H,37,45)(H2,39,40,41,42)/b20-14+

Standard InChI Key:  HKMFURWCSXCSMM-XSFVSMFZSA-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: 642.12

Molecular Weight (Monoisotopic): 641.2266

AlogP: 3.82

#Rotatable Bonds: 14

Polar Surface Area: 190.03

Molecular Species: NEUTRAL

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.79

CX Basic pKa: 3.70

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.05

Np Likeness Score: -1.19

References

1. Li B,Li Y,Tomkiewicz-Raulet C,Dao P,Lietha D,Yen-Pon E,Du Z,Coumoul X,Garbay C,Etheve-Quelquejeu M,Chen H.  (2020)  Design, Synthesis, and Biological Evaluation of Covalent Inhibitors of Focal Adhesion Kinase (FAK) against Human Malignant Glioblastoma.,  63  (21): [PMID:33119295] [10.1021/acs.jmedchem.0c01059]

Source

Source(1):

• Scientific Literature