ID: ALA5206881

Max Phase: Preclinical

Molecular Formula: C13H10ClN3OS

Molecular Weight: 291.76

Representations

Canonical SMILES:  O=C(CCl)Nc1nc(-c2c[nH]c3ccccc23)cs1

Standard InChI:  InChI=1S/C13H10ClN3OS/c14-5-12(18)17-13-16-11(7-19-13)9-6-15-10-4-2-1-3-8(9)10/h1-4,6-7,15H,5H2,(H,16,17,18)

Standard InChI Key:  PEWBVMVLKSBTKF-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: 291.76

Molecular Weight (Monoisotopic): 291.0233

AlogP: 3.47

#Rotatable Bonds: 3

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.79

CX Basic pKa:

CX LogP: 3.22

CX LogD: 3.08

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: -1.76

References

1. Zhao J, Xiao R, Zeng R, He E, Zhang A..  (2022)  Small molecules targeting cGAS-STING pathway for autoimmune disease.,  238  [PMID:35635952] [10.1016/j.ejmech.2022.114480]

Source

Source(1):

• Scientific Literature