ID: ALA2425793

Max Phase: Preclinical

Molecular Formula: C7H10N4OS

Molecular Weight: 198.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1nnc2n1CCCS2

Standard InChI:  InChI=1S/C7H10N4OS/c1-5(12)8-6-9-10-7-11(6)3-2-4-13-7/h2-4H2,1H3,(H,8,9,12)

Standard InChI Key:  HTWVUABWSVFZBF-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: 198.25

Molecular Weight (Monoisotopic): 198.0575

AlogP: 0.73

#Rotatable Bonds: 1

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: 8.61

CX Basic pKa: 0.43

CX LogP: 0.14

CX LogD: 0.11

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.72

Np Likeness Score: -1.93

References

1. 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(1):

• Scientific Literature