4-(2,5-Diphenyl-1H-pyrrol-3-yl)-pyridine

ID: ALA419128

Chembl Id: CHEMBL419128

PubChem CID: 44323634

Max Phase: Preclinical

Molecular Formula: C21H16N2

Molecular Weight: 296.37

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  c1ccc(-c2cc(-c3ccncc3)c(-c3ccccc3)[nH]2)cc1

Standard InChI:  InChI=1S/C21H16N2/c1-3-7-17(8-4-1)20-15-19(16-11-13-22-14-12-16)21(23-20)18-9-5-2-6-10-18/h1-15,23H

Standard InChI Key:  SDPGDHIJNOYTHQ-UHFFFAOYSA-N

Alternative Forms

Associated Targets(non-human)

Mapk14 MAP kinase p38 alpha (69 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: 296.37Molecular Weight (Monoisotopic): 296.1313AlogP: 5.41#Rotatable Bonds: 3
Polar Surface Area: 28.68Molecular Species: NEUTRALHBA: 1HBD: 1
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 4.70CX LogP: 4.62CX LogD: 4.62
Aromatic Rings: 4Heavy Atoms: 23QED Weighted: 0.54Np Likeness Score: -0.45

References

1. de Laszlo SE, Visco D, Agarwal L, Chang L, Chin J, Croft G, Forsyth A, Fletcher D, Frantz B, Hacker C, Hanlon W, Harper C, Kostura M, Li B, Luell S, MacCoss M, Mantlo N, O'Neill EA, Orevillo C, Pang M, Parsons J, Rolando A, Sahly Y, Sidler K, O'Keefe SJ..  (1998)  Pyrroles and other heterocycles as inhibitors of p38 kinase.,  (19): [PMID:9873604] [10.1016/s0960-894x(98)00495-8]

Source