6-(1-(3'-methylbiphenyl-4-ylsulfonyl)piperidin-4-ylamino)nicotinonitrile

ID: ALA4243992

Chembl Id: CHEMBL4243992

PubChem CID: 145983787

Max Phase: Preclinical

Molecular Formula: C24H24N4O2S

Molecular Weight: 432.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C#N)cn4)CC3)cc2)c1

Standard InChI:  InChI=1S/C24H24N4O2S/c1-18-3-2-4-21(15-18)20-6-8-23(9-7-20)31(29,30)28-13-11-22(12-14-28)27-24-10-5-19(16-25)17-26-24/h2-10,15,17,22H,11-14H2,1H3,(H,26,27)

Standard InChI Key:  HVWVUKQRUZDGEA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4243992

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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: 432.55

Molecular Weight (Monoisotopic): 432.1620

AlogP: 4.19

#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: 3.70

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.65

Np Likeness Score: -2.06

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