ID: ALA4290041

Max Phase: Preclinical

Molecular Formula: C26H26F2N2O4S

Molecular Weight: 500.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccc(F)cc3)c(F)c2)cc1

Standard InChI:  InChI=1S/C26H26F2N2O4S/c1-4-35(33,34)21-12-5-17(6-13-21)15-24(31)29-20-11-14-22(23(28)16-20)26(2,3)25(32)30-19-9-7-18(27)8-10-19/h5-14,16H,4,15H2,1-3H3,(H,29,31)(H,30,32)

Standard InChI Key:  JCIWZUTVGHDCLP-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: 500.57

Molecular Weight (Monoisotopic): 500.1581

AlogP: 4.86

#Rotatable Bonds: 8

Polar Surface Area: 92.34

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.31

CX Basic pKa:

CX LogP: 4.85

CX LogD: 4.85

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -1.72

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