ID: ALA1714359

Max Phase: Preclinical

Molecular Formula: C11H10N4OS

Molecular Weight: 246.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1nnc2n1CCS2)c1ccccc1

Standard InChI:  InChI=1S/C11H10N4OS/c16-9(8-4-2-1-3-5-8)12-10-13-14-11-15(10)6-7-17-11/h1-5H,6-7H2,(H,12,13,16)

Standard InChI Key:  WHLPUDGCKVVGKE-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: 246.29

Molecular Weight (Monoisotopic): 246.0575

AlogP: 1.64

#Rotatable Bonds: 2

Polar Surface Area: 59.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.21

CX Basic pKa: 0.38

CX LogP: 1.78

CX LogD: 1.78

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.87

Np Likeness Score: -1.83

References

1. PubChem BioAssay data set, 

2. Shultz MD, Majumdar D, Chin DN, Fortin PD, Feng Y, Gould T, Kirby CA, Stams T, Waters NJ, Shao W..  (2013)  Structure-efficiency relationship of [1,2,4]triazol-3-ylamines as novel nicotinamide isosteres that inhibit tankyrases.,  56  (17): [PMID:23879431] [10.1021/jm400826j]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays