6-(1-(biphenyl-4-ylsulfonyl)piperidin-4-ylamino)nicotinonitrile

ID: ALA4245036

Chembl Id: CHEMBL4245036

PubChem CID: 145985518

Max Phase: Preclinical

Molecular Formula: C23H22N4O2S

Molecular Weight: 418.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(NC2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)nc1

Standard InChI:  InChI=1S/C23H22N4O2S/c24-16-18-6-11-23(25-17-18)26-21-12-14-27(15-13-21)30(28,29)22-9-7-20(8-10-22)19-4-2-1-3-5-19/h1-11,17,21H,12-15H2,(H,25,26)

Standard InChI Key:  TXDUSJXSAZBDRF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4245036

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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: 418.52

Molecular Weight (Monoisotopic): 418.1463

AlogP: 3.89

#Rotatable Bonds: 5

Polar Surface Area: 86.09

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.70

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.68

Np Likeness Score: -1.90

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