ID: ALA212267

Max Phase: Preclinical

Molecular Formula: C17H15F2N5OS

Molecular Weight: 375.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)c1cc(NCc2cnc(Nc3ccccn3)s2)c(F)cc1F

Standard InChI:  InChI=1S/C17H15F2N5OS/c1-20-16(25)11-6-14(13(19)7-12(11)18)22-8-10-9-23-17(26-10)24-15-4-2-3-5-21-15/h2-7,9,22H,8H2,1H3,(H,20,25)(H,21,23,24)

Standard InChI Key:  JIMHRVUJVAYWAR-UHFFFAOYSA-N

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

Properties

Molecular Weight: 375.40

Molecular Weight (Monoisotopic): 375.0965

AlogP: 3.53

#Rotatable Bonds: 6

Polar Surface Area: 78.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.94

CX Basic pKa: 3.30

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -2.32

References

1. Borzilleri RM, Bhide RS, Barrish JC, D'Arienzo CJ, Derbin GM, Fargnoli J, Hunt JT, Jeyaseelan R, Kamath A, Kukral DW, Marathe P, Mortillo S, Qian L, Tokarski JS, Wautlet BS, Zheng X, Lombardo LJ..  (2006)  Discovery and evaluation of N-cyclopropyl- 2,4-difluoro-5-((2-(pyridin-2-ylamino)thiazol-5- ylmethyl)amino)benzamide (BMS-605541), a selective and orally efficacious inhibitor of vascular endothelial growth factor receptor-2.,  49  (13): [PMID:16789733] [10.1021/jm060347y]

Source

Source(1):

• Scientific Literature