ID: ALA5196164

Max Phase: Preclinical

Molecular Formula: C7H5N3O3S

Molecular Weight: 211.20

Representations

Canonical SMILES:  N#Cc1cnc(NC(=O)CC(=O)O)s1

Standard InChI:  InChI=1S/C7H5N3O3S/c8-2-4-3-9-7(14-4)10-5(11)1-6(12)13/h3H,1H2,(H,12,13)(H,9,10,11)

Standard InChI Key:  PURXRLNBHHPQCM-UHFFFAOYSA-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: 211.20

Molecular Weight (Monoisotopic): 211.0052

AlogP: 0.43

#Rotatable Bonds: 3

Polar Surface Area: 103.08

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.49

CX Basic pKa:

CX LogP: 0.43

CX LogD: -3.18

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.71

Np Likeness Score: -1.65

References

1. Proj M, Hrast M, Knez D, Bozovičar K, Grabrijan K, Meden A, Gobec S, Frlan R..  (2022)  Fragment-Sized Thiazoles in Fragment-Based Drug Discovery Campaigns: Friend or Foe?,  13  (12.0): [PMID:36518695] [10.1021/acsmedchemlett.2c00429]

Source

Source(1):

• Scientific Literature