ID: ALA208911

Max Phase: Preclinical

Molecular Formula: C21H22FN5OS

Molecular Weight: 411.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC1CCCC1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1

Standard InChI:  InChI=1S/C21H22FN5OS/c22-17-9-8-14(20(28)26-15-5-1-2-6-15)11-18(17)24-12-16-13-25-21(29-16)27-19-7-3-4-10-23-19/h3-4,7-11,13,15,24H,1-2,5-6,12H2,(H,26,28)(H,23,25,27)

Standard InChI Key:  YOZDMQXHRFUDKR-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: 411.51

Molecular Weight (Monoisotopic): 411.1529

AlogP: 4.71

#Rotatable Bonds: 7

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: 3.29

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -2.21

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