ID: ALA4287342

Max Phase: Preclinical

Molecular Formula: C25H32N2O4S

Molecular Weight: 456.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)N3CCCCC3)cc2)cc1

Standard InChI:  InChI=1S/C25H32N2O4S/c1-4-32(30,31)22-14-8-19(9-15-22)18-23(28)26-21-12-10-20(11-13-21)25(2,3)24(29)27-16-6-5-7-17-27/h8-15H,4-7,16-18H2,1-3H3,(H,26,28)

Standard InChI Key:  DWMTUTVNKOTWEW-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: 456.61

Molecular Weight (Monoisotopic): 456.2083

AlogP: 3.95

#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: 3.62

CX LogD: 3.62

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.68

Np Likeness Score: -1.75

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