6-(1-(4-tert-butylphenylsulfonyl)piperidin-4-ylamino)nicotinonitrile

ID: ALA4240830

Chembl Id: CHEMBL4240830

PubChem CID: 145985921

Max Phase: Preclinical

Molecular Formula: C21H26N4O2S

Molecular Weight: 398.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(S(=O)(=O)N2CCC(Nc3ccc(C#N)cn3)CC2)cc1

Standard InChI:  InChI=1S/C21H26N4O2S/c1-21(2,3)17-5-7-19(8-6-17)28(26,27)25-12-10-18(11-13-25)24-20-9-4-16(14-22)15-23-20/h4-9,15,18H,10-13H2,1-3H3,(H,23,24)

Standard InChI Key:  KELNVYZHKZLNGQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4240830

   ---

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: 398.53

Molecular Weight (Monoisotopic): 398.1776

AlogP: 3.52

#Rotatable Bonds: 4

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: 3.09

CX LogD: 3.09

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.85

Np Likeness Score: -2.18

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