ID: ALA4281750

Max Phase: Preclinical

Molecular Formula: C26H27FN2O4S

Molecular Weight: 482.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3cccc(F)c3)cc2)cc1

Standard InChI:  InChI=1S/C26H27FN2O4S/c1-4-34(32,33)23-14-8-18(9-15-23)16-24(30)28-21-12-10-19(11-13-21)26(2,3)25(31)29-22-7-5-6-20(27)17-22/h5-15,17H,4,16H2,1-3H3,(H,28,30)(H,29,31)

Standard InChI Key:  IKKTYHVOFCDTIW-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: 482.58

Molecular Weight (Monoisotopic): 482.1676

AlogP: 4.72

#Rotatable Bonds: 8

Polar Surface Area: 92.34

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.12

CX Basic pKa:

CX LogP: 4.71

CX LogD: 4.71

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -1.90

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