ID: ALA3979899

Max Phase: Preclinical

Molecular Formula: C19H21N5O3S

Molecular Weight: 399.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cccc2[nH]ccc12

Standard InChI:  InChI=1S/C19H21N5O3S/c1-23(2)19(25)17(9-12-24-11-4-5-14(24)13-20)22-28(26,27)18-7-3-6-16-15(18)8-10-21-16/h3-8,10-11,17,21-22H,9,12H2,1-2H3

Standard InChI Key:  LTSLRKJOWXBKQE-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: 399.48

Molecular Weight (Monoisotopic): 399.1365

AlogP: 1.67

#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: 1.17

CX LogD: 1.17

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: -1.33

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