ID: ALA5206813

Max Phase: Preclinical

Molecular Formula: C17H13ClN2O3

Molecular Weight: 328.75

Representations

Canonical SMILES:  O=C(COc1ccc(Cl)c2ccccc12)Nc1ncccc1O

Standard InChI:  InChI=1S/C17H13ClN2O3/c18-13-7-8-15(12-5-2-1-4-11(12)13)23-10-16(22)20-17-14(21)6-3-9-19-17/h1-9,21H,10H2,(H,19,20,22)

Standard InChI Key:  MPYGMEDLQFUDRB-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: 328.75

Molecular Weight (Monoisotopic): 328.0615

AlogP: 3.61

#Rotatable Bonds: 4

Polar Surface Area: 71.45

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.03

CX Basic pKa: 4.33

CX LogP: 3.39

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -1.39

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