ID: ALA2425810

Max Phase: Preclinical

Molecular Formula: C13H12Cl2N4OS

Molecular Weight: 343.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCc1c(Cl)cccc1Cl)Nc1nnc2n1CCS2

Standard InChI:  InChI=1S/C13H12Cl2N4OS/c14-9-2-1-3-10(15)8(9)4-5-11(20)16-12-17-18-13-19(12)6-7-21-13/h1-3H,4-7H2,(H,16,17,20)

Standard InChI Key:  DJNXWSQAIXTYAO-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: 343.24

Molecular Weight (Monoisotopic): 342.0109

AlogP: 3.26

#Rotatable Bonds: 4

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: 3.41

CX LogD: 3.38

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.93

Np Likeness Score: -1.80

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