ID: ALA2425792

Max Phase: Preclinical

Molecular Formula: C10H16N4OS

Molecular Weight: 240.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CC(=O)Nc1nnc2n1CCCS2

Standard InChI:  InChI=1S/C10H16N4OS/c1-7(2)6-8(15)11-9-12-13-10-14(9)4-3-5-16-10/h7H,3-6H2,1-2H3,(H,11,12,15)

Standard InChI Key:  PSPLMIZRYPJZLI-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: 240.33

Molecular Weight (Monoisotopic): 240.1045

AlogP: 1.76

#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: 0.43

CX LogP: 1.57

CX LogD: 1.54

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.87

Np Likeness Score: -1.69

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