ID: ALA5271074

Max Phase: Preclinical

Molecular Formula: C21H17N3O4S2

Molecular Weight: 439.52

Representations

Canonical SMILES:  Cc1ccc2nc(-c3ccc(NS(=O)(=O)Cc4ccccc4[N+](=O)[O-])cc3)sc2c1

Standard InChI:  InChI=1S/C21H17N3O4S2/c1-14-6-11-18-20(12-14)29-21(22-18)15-7-9-17(10-8-15)23-30(27,28)13-16-4-2-3-5-19(16)24(25)26/h2-12,23H,13H2,1H3

Standard InChI Key:  ONDNGZZGPUSYHV-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: 439.52

Molecular Weight (Monoisotopic): 439.0660

AlogP: 5.12

#Rotatable Bonds: 6

Polar Surface Area: 102.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.10

CX Basic pKa: 2.30

CX LogP: 4.84

CX LogD: 4.77

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.33

Np Likeness Score: -2.21

References

1. Wu X, Shen H, Zhang Y, Wang C, Li Q, Zhang C, Zhuang X, Li C, Shi Y, Xing Y, Xiang Q, Xu J, Wu D, Liu J, Xu Y..  (2021)  Discovery and Characterization of Benzimidazole Derivative XY123 as a Potent, Selective, and Orally Available RORγ Inverse Agonist.,  64  (12.0): [PMID:34121397] [10.1021/acs.jmedchem.1c00763]

Source

Source(1):

• Scientific Literature