ID: ALA266799

Max Phase: Preclinical

Molecular Formula: C13H11N3S2

Molecular Weight: 273.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1cc2c(Sc3ccccn3)ncnc2s1

Standard InChI:  InChI=1S/C13H11N3S2/c1-2-9-7-10-12(17-9)15-8-16-13(10)18-11-5-3-4-6-14-11/h3-8H,2H2,1H3

Standard InChI Key:  MTPZVCQHXWGZBV-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: 273.39

Molecular Weight (Monoisotopic): 273.0394

AlogP: 3.80

#Rotatable Bonds: 3

Polar Surface Area: 38.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.32

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.68

Np Likeness Score: -2.24

References

1. Stewart AO, Bhatia PA, McCarty CM, Patel MV, Staeger MA, Arendsen DL, Gunawardana IW, Melcher LM, Zhu GD, Boyd SA, Fry DG, Cool BL, Kifle L, Lartey K, Marsh KC, Kempf-Grote AJ, Kilgannon P, Wisdom W, Meyer J, Gallatin WM, Okasinski GF..  (2001)  Discovery of inhibitors of cell adhesion molecule expression in human endothelial cells. 1. Selective inhibition of ICAM-1 and E-selectin expression.,  44  (6): [PMID:11300880] [10.1021/jm000452m]

Source

Source(1):

• Scientific Literature