ID: ALA354895

Max Phase: Preclinical

Molecular Formula: C16H11N3S

Molecular Weight: 277.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(-c2ccn3c(-c4nccs4)cnc3c2)cc1

Standard InChI:  InChI=1S/C16H11N3S/c1-2-4-12(5-3-1)13-6-8-19-14(11-18-15(19)10-13)16-17-7-9-20-16/h1-11H

Standard InChI Key:  XZNTVQFNIAJJIP-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: 277.35

Molecular Weight (Monoisotopic): 277.0674

AlogP: 4.12

#Rotatable Bonds: 2

Polar Surface Area: 30.19

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.80

CX LogP: 3.01

CX LogD: 3.01

Aromatic Rings: 4

Heavy Atoms: 20

QED Weighted: 0.55

Np Likeness Score: -1.51

References

1. Wu Z, Fraley ME, Bilodeau MT, Kaufman ML, Tasber ES, Balitza AE, Hartman GD, Coll KE, Rickert K, Shipman J, Shi B, Sepp-Lorenzino L, Thomas KA..  (2004)  Design and synthesis of 3,7-diarylimidazopyridines as inhibitors of the VEGF-receptor KDR.,  14  (4): [PMID:15012992] [10.1016/j.bmcl.2003.12.007]

Source

Source(1):

• Scientific Literature