ID: ALA373827

Max Phase: Preclinical

Molecular Formula: C18H15N5S

Molecular Weight: 333.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1nc(N)nc(-c2cccc(-c3ccc4[nH]ccc4c3)c2)n1

Standard InChI:  InChI=1S/C18H15N5S/c1-24-18-22-16(21-17(19)23-18)14-4-2-3-11(10-14)12-5-6-15-13(9-12)7-8-20-15/h2-10,20H,1H3,(H2,19,21,22,23)

Standard InChI Key:  LXETVWABBHSXHN-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: 333.42

Molecular Weight (Monoisotopic): 333.1048

AlogP: 3.99

#Rotatable Bonds: 3

Polar Surface Area: 80.48

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.43

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.55

Np Likeness Score: -1.15

References

1. Richardson CM, Gillespie RJ, Williamson DS, Jordan AM, Fink A, Knight AR, Sellwood DM, Misra A..  (2006)  Identification of non-furan containing A2A antagonists using database mining and molecular similarity approaches.,  16  (23): [PMID:16971117] [10.1016/j.bmcl.2006.08.116]

Source

Source(1):

• Scientific Literature