ID: ALA2425790

Max Phase: Preclinical

Molecular Formula: C16H20N4OS

Molecular Weight: 316.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1ccc(C(=O)Nc2nnc3n2CCCS3)cc1

Standard InChI:  InChI=1S/C16H20N4OS/c1-16(2,3)12-7-5-11(6-8-12)13(21)17-14-18-19-15-20(14)9-4-10-22-15/h5-8H,4,9-10H2,1-3H3,(H,17,18,21)

Standard InChI Key:  DXKTUEURAASGGW-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: 316.43

Molecular Weight (Monoisotopic): 316.1358

AlogP: 3.32

#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: 12.28

CX Basic pKa: 0.41

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.92

Np Likeness Score: -1.79

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