N-(1-(biphenyl-4-ylsulfonyl)piperidin-4-yl)-5-(trifluoromethyl)pyridin-2-amine

ID: ALA4238886

Chembl Id: CHEMBL4238886

PubChem CID: 145983234

Max Phase: Preclinical

Molecular Formula: C23H22F3N3O2S

Molecular Weight: 461.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCC(Nc2ccc(C(F)(F)F)cn2)CC1

Standard InChI:  InChI=1S/C23H22F3N3O2S/c24-23(25,26)19-8-11-22(27-16-19)28-20-12-14-29(15-13-20)32(30,31)21-9-6-18(7-10-21)17-4-2-1-3-5-17/h1-11,16,20H,12-15H2,(H,27,28)

Standard InChI Key:  QUGBNLNRLQXMPJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4238886

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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: 461.51

Molecular Weight (Monoisotopic): 461.1385

AlogP: 5.03

#Rotatable Bonds: 5

Polar Surface Area: 62.30

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.43

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: -1.79

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