ID: ALA1707591

Max Phase: Preclinical

Molecular Formula: C9H14N4OS

Molecular Weight: 226.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CC(=O)Nc1nnc2n1CCS2

Standard InChI:  InChI=1S/C9H14N4OS/c1-6(2)5-7(14)10-8-11-12-9-13(8)3-4-15-9/h6H,3-5H2,1-2H3,(H,10,11,14)

Standard InChI Key:  ONMIHAIKNBLEMB-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: 226.30

Molecular Weight (Monoisotopic): 226.0888

AlogP: 1.37

#Rotatable Bonds: 3

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: 8.56

CX Basic pKa: 0.41

CX LogP: 1.35

CX LogD: 1.33

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.85

Np Likeness Score: -1.69

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