N-(4'-(4-(5-cyanopyridin-2-ylamino)piperidin-1-ylsulfonyl)biphenyl-4-yl)acetamide

ID: ALA4248376

Chembl Id: CHEMBL4248376

PubChem CID: 145983606

Max Phase: Preclinical

Molecular Formula: C25H25N5O3S

Molecular Weight: 475.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C#N)cn4)CC3)cc2)cc1

Standard InChI:  InChI=1S/C25H25N5O3S/c1-18(31)28-22-7-3-20(4-8-22)21-5-9-24(10-6-21)34(32,33)30-14-12-23(13-15-30)29-25-11-2-19(16-26)17-27-25/h2-11,17,23H,12-15H2,1H3,(H,27,29)(H,28,31)

Standard InChI Key:  CVSOGLHVGCDSSP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4248376

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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: 475.57

Molecular Weight (Monoisotopic): 475.1678

AlogP: 3.84

#Rotatable Bonds: 6

Polar Surface Area: 115.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.70

CX LogP: 2.43

CX LogD: 2.43

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: -1.94

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