ID: ALA5220004

Max Phase: Preclinical

Molecular Formula: C14H8N4O2S

Molecular Weight: 296.31

Representations

Canonical SMILES:  N#Cc1ccsc1/N=C/c1c[nH]c2cccc([N+](=O)[O-])c12

Standard InChI:  InChI=1S/C14H8N4O2S/c15-6-9-4-5-21-14(9)17-8-10-7-16-11-2-1-3-12(13(10)11)18(19)20/h1-5,7-8,16H/b17-8+

Standard InChI Key:  KKUSUMOPBHTFND-CAOOACKPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 296.31

Molecular Weight (Monoisotopic): 296.0368

AlogP: 3.76

#Rotatable Bonds: 3

Polar Surface Area: 95.08

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.16

CX Basic pKa:

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.45

Np Likeness Score: -1.53

References

1. Duvauchelle V, Meffre P, Benfodda Z..  (2022)  Recent contribution of medicinally active 2-aminothiophenes: A privileged scaffold for drug discovery.,  238  [PMID:35696863] [10.1016/j.ejmech.2022.114502]

Source

Source(1):

• Scientific Literature