ID: ALA4282063

Max Phase: Preclinical

Molecular Formula: C23H28N2O4S

Molecular Weight: 428.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)N3CCC3)cc2)cc1

Standard InChI:  InChI=1S/C23H28N2O4S/c1-4-30(28,29)20-12-6-17(7-13-20)16-21(26)24-19-10-8-18(9-11-19)23(2,3)22(27)25-14-5-15-25/h6-13H,4-5,14-16H2,1-3H3,(H,24,26)

Standard InChI Key:  ZIIYCIXZMYHIDE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 428.55

Molecular Weight (Monoisotopic): 428.1770

AlogP: 3.17

#Rotatable Bonds: 7

Polar Surface Area: 83.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.96

CX Basic pKa:

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.73

Np Likeness Score: -1.86

References

1. Sasaki Y, Odan M, Yamamoto S, Kida S, Ueyama A, Shimizu M, Haruna T, Watanabe A, Okuno T..  (2018)  Discovery of a potent orally bioavailable retinoic acid receptor-related orphan receptor-gamma-t (RORγt) inhibitor, S18-000003.,  28  (22): [PMID:30301676] [10.1016/j.bmcl.2018.09.032]

Source

Source(1):

• Scientific Literature