ID: ALA3410172

Max Phase: Preclinical

Molecular Formula: C8H8N4OS

Molecular Weight: 208.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1nccc1C(=O)Nc1nccs1

Standard InChI:  InChI=1S/C8H8N4OS/c1-12-6(2-3-10-12)7(13)11-8-9-4-5-14-8/h2-5H,1H3,(H,9,11,13)

Standard InChI Key:  IARQNNBEFJWNBP-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: 208.25

Molecular Weight (Monoisotopic): 208.0419

AlogP: 1.13

#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: 11.19

CX Basic pKa: 1.04

CX LogP: 0.76

CX LogD: 0.76

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.80

Np Likeness Score: -3.03

References

1. Devine SM, Mulcair MD, Debono CO, Leung EW, Nissink JW, Lim SS, Chandrashekaran IR, Vazirani M, Mohanty B, Simpson JS, Baell JB, Scammells PJ, Norton RS, Scanlon MJ..  (2015)  Promiscuous 2-aminothiazoles (PrATs): a frequent hitting scaffold.,  58  (3): [PMID:25559643] [10.1021/jm501402x]

Source

Source(1):

• Scientific Literature