ID: ALA5172087

Max Phase: Preclinical

Molecular Formula: C13H9N3O2S

Molecular Weight: 271.30

Representations

Canonical SMILES:  O=C(O)c1csc(Nc2cccc3ncccc23)n1

Standard InChI:  InChI=1S/C13H9N3O2S/c17-12(18)11-7-19-13(16-11)15-10-5-1-4-9-8(10)3-2-6-14-9/h1-7H,(H,15,16)(H,17,18)

Standard InChI Key:  LLPYDLLSSUPBFA-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: 271.30

Molecular Weight (Monoisotopic): 271.0415

AlogP: 3.13

#Rotatable Bonds: 3

Polar Surface Area: 75.11

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.77

CX Basic pKa: 4.45

CX LogP: 2.20

CX LogD: -0.23

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: -1.74

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