N-((trans)-4-(biphenyl-4-ylsulfonyl)cyclohexyl)-5-(trifluoromethyl)pyridin-2-amine

ID: ALA4242401

Chembl Id: CHEMBL4242401

PubChem CID: 145985008

Max Phase: Preclinical

Molecular Formula: C24H23F3N2O2S

Molecular Weight: 460.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1ccc(-c2ccccc2)cc1)[C@H]1CC[C@H](Nc2ccc(C(F)(F)F)cn2)CC1

Standard InChI:  InChI=1S/C24H23F3N2O2S/c25-24(26,27)19-8-15-23(28-16-19)29-20-9-13-22(14-10-20)32(30,31)21-11-6-18(7-12-21)17-4-2-1-3-5-17/h1-8,11-12,15-16,20,22H,9-10,13-14H2,(H,28,29)/t20-,22-

Standard InChI Key:  SZRSGQLLZMZXLZ-AQYVVDRMSA-N

Alternative Forms

1. Parent:

   

   ALA4242401

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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: 460.52

Molecular Weight (Monoisotopic): 460.1432

AlogP: 5.96

#Rotatable Bonds: 5

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.43

CX LogP: 5.40

CX LogD: 5.39

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: -1.44

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