ID: ALA2425801

Max Phase: Preclinical

Molecular Formula: C13H20N4OS

Molecular Weight: 280.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCC1CCCCC1)Nc1nnc2n1CCS2

Standard InChI:  InChI=1S/C13H20N4OS/c18-11(7-6-10-4-2-1-3-5-10)14-12-15-16-13-17(12)8-9-19-13/h10H,1-9H2,(H,14,15,18)

Standard InChI Key:  UVPFWJCKEJKCCW-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: 280.40

Molecular Weight (Monoisotopic): 280.1358

AlogP: 2.68

#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: 2.67

CX LogD: 2.64

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.92

Np Likeness Score: -1.46

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