ID: ALA5266973

Max Phase: Preclinical

Molecular Formula: C33H33N3O3S

Molecular Weight: 551.71

Representations

Canonical SMILES:  CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3C(C)c3ccc(C)cc3)cc2)cc1

Standard InChI:  InChI=1S/C33H33N3O3S/c1-5-40(38,39)29-17-9-25(10-18-29)21-32(37)34-28-15-13-27(14-16-28)33-35-30-19-8-23(3)20-31(30)36(33)24(4)26-11-6-22(2)7-12-26/h6-20,24H,5,21H2,1-4H3,(H,34,37)

Standard InChI Key:  IGPRUALXJOEVNF-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: 551.71

Molecular Weight (Monoisotopic): 551.2243

AlogP: 6.90

#Rotatable Bonds: 8

Polar Surface Area: 81.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.62

CX Basic pKa: 4.90

CX LogP: 7.10

CX LogD: 7.10

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -1.62

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