ID: ALA426530

Max Phase: Preclinical

Molecular Formula: C16H15N5OS

Molecular Weight: 325.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cccc(-c3nc(N)nc(SC)n3)c2)cn1

Standard InChI:  InChI=1S/C16H15N5OS/c1-22-13-7-6-12(9-18-13)10-4-3-5-11(8-10)14-19-15(17)21-16(20-14)23-2/h3-9H,1-2H3,(H2,17,19,20,21)

Standard InChI Key:  ZEZVHWWBCFDUHN-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: 325.40

Molecular Weight (Monoisotopic): 325.0997

AlogP: 2.91

#Rotatable Bonds: 4

Polar Surface Area: 86.81

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.43

CX LogP: 4.14

CX LogD: 4.14

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -1.70

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