ID: ALA5203753

Max Phase: Preclinical

Molecular Formula: C20H22N4O4

Molecular Weight: 382.42

Representations

Canonical SMILES:  O=C(N[C@@H]1CCCC[C@@H]1C(=O)O)C1C=NN2C(O)=CC(c3ccccc3)=NC12

Standard InChI:  InChI=1S/C20H22N4O4/c25-17-10-16(12-6-2-1-3-7-12)22-18-14(11-21-24(17)18)19(26)23-15-9-5-4-8-13(15)20(27)28/h1-3,6-7,10-11,13-15,18,25H,4-5,8-9H2,(H,23,26)(H,27,28)/t13-,14?,15+,18?/m0/s1

Standard InChI Key:  HJLXHVTYLQEHAM-YOFIQYCBSA-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: 382.42

Molecular Weight (Monoisotopic): 382.1641

AlogP: 1.89

#Rotatable Bonds: 4

Polar Surface Area: 114.59

Molecular Species: ZWITTERION

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.85

CX Basic pKa: 18.95

CX LogP: 0.76

CX LogD: -1.43

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.74

Np Likeness Score: -0.14

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