6-[[1-[4-(3-phenylphenyl)phenyl]sulfonyl-4-piperidyl]amino]pyridine-3-carbonitrile

ID: ALA4250576

Chembl Id: CHEMBL4250576

PubChem CID: 145983638

Max Phase: Preclinical

Molecular Formula: C29H26N4O2S

Molecular Weight: 494.62

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(NC2CCN(S(=O)(=O)c3ccc(-c4cccc(-c5ccccc5)c4)cc3)CC2)nc1

Standard InChI:  InChI=1S/C29H26N4O2S/c30-20-22-9-14-29(31-21-22)32-27-15-17-33(18-16-27)36(34,35)28-12-10-24(11-13-28)26-8-4-7-25(19-26)23-5-2-1-3-6-23/h1-14,19,21,27H,15-18H2,(H,31,32)

Standard InChI Key:  GGRKZFQCAAKWBX-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4250576

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Associated Targets(Human)

CCR6 Tchem C-C chemokine receptor type 6 (388 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 494.62Molecular Weight (Monoisotopic): 494.1776AlogP: 5.55#Rotatable Bonds: 6
Polar Surface Area: 86.09Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 2.70CX LogP: 4.84CX LogD: 4.84
Aromatic Rings: 4Heavy Atoms: 36QED Weighted: 0.38Np Likeness Score: -1.65

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