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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
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 494.62Molecular Weight (Monoisotopic): 494.1776AlogP: 5.55#Rotatable Bonds: 6Polar Surface Area: 86.09Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 2.70CX LogP: 4.84CX LogD: 4.84Aromatic 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 ]