ID: ALA3975141

Max Phase: Preclinical

Molecular Formula: C25H28N4O3S

Molecular Weight: 464.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3ccccc23)CC1

Standard InChI:  InChI=1S/C25H28N4O3S/c1-19-11-15-29(16-12-19)25(30)23(13-17-28-14-5-8-21(28)18-26)27-33(31,32)24-10-4-7-20-6-2-3-9-22(20)24/h2-10,14,19,23,27H,11-13,15-17H2,1H3

Standard InChI Key:  MPYAGMCVTTUHIY-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: 464.59

Molecular Weight (Monoisotopic): 464.1882

AlogP: 3.51

#Rotatable Bonds: 7

Polar Surface Area: 95.20

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.89

CX Basic pKa:

CX LogP: 3.20

CX LogD: 3.20

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.58

Np Likeness Score: -1.32

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