ID: ALA3971826

Max Phase: Preclinical

Molecular Formula: C22H25N5O3S

Molecular Weight: 439.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1cccn1CCC(NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCCCC1

Standard InChI:  InChI=1S/C22H25N5O3S/c23-16-17-6-5-14-26(17)15-10-20(22(28)27-12-2-1-3-13-27)25-31(29,30)21-8-4-7-19-18(21)9-11-24-19/h4-9,11,14,20,24-25H,1-3,10,12-13,15H2

Standard InChI Key:  PMRHYYXYTRTUHI-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: 439.54

Molecular Weight (Monoisotopic): 439.1678

AlogP: 2.59

#Rotatable Bonds: 7

Polar Surface Area: 110.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.87

CX Basic pKa:

CX LogP: 2.02

CX LogD: 2.02

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.59

Np Likeness Score: -1.28

References

1. Abeywardane A, Caviness G, Choi Y, Cogan D, Gao A, Goldberg D, Heim-Riether A, Jeanfavre D, Klein E, Kowalski JA, Mao W, Miller C, Moss N, Ramsden P, Raymond E, Skow D, Smith-Keenan L, Snow RJ, Wu F, Wu JP, Yu Y..  (2016)  N-Arylsulfonyl-α-amino carboxamides are potent and selective inhibitors of the chemokine receptor CCR10 that show efficacy in the murine DNFB model of contact hypersensitivity.,  26  (21): [PMID:27692854] [10.1016/j.bmcl.2016.09.047]

Source

Source(1):

• Scientific Literature