6-((trans)-4-(biphenyl-4-ylsulfonyl)cyclohexylamino)nicotinonitrile

ID: ALA4237582

Chembl Id: CHEMBL4237582

PubChem CID: 145984415

Max Phase: Preclinical

Molecular Formula: C24H23N3O2S

Molecular Weight: 417.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(N[C@H]2CC[C@H](S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)nc1

Standard InChI:  InChI=1S/C24H23N3O2S/c25-16-18-6-15-24(26-17-18)27-21-9-13-23(14-10-21)30(28,29)22-11-7-20(8-12-22)19-4-2-1-3-5-19/h1-8,11-12,15,17,21,23H,9-10,13-14H2,(H,26,27)/t21-,23-

Standard InChI Key:  JJORRBCYBDRPQU-AFARHQOCSA-N

Alternative Forms

1. Parent:

   

   ALA4237582

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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

Calculated Properties

Molecular Weight: 417.53

Molecular Weight (Monoisotopic): 417.1511

AlogP: 4.82

#Rotatable Bonds: 5

Polar Surface Area: 82.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.70

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: -1.53

References

1. Tawaraishi T, Sakauchi N, Hidaka K, Yoshikawa K, Okui T, Kuno H, Chisaki I, Aso K..  (2018)  Identification of a novel series of potent and selective CCR6 inhibitors as biological probes.,  28  (18): [PMID:30098865] [10.1016/j.bmcl.2018.07.042]

Source

Source(1):

• Scientific Literature