4-[5-(4-Chloro-phenyl)-3-(4-fluoro-phenyl)-1H-pyrrol-2-yl]-pyridine

ID: ALA328126

Chembl Id: CHEMBL328126

PubChem CID: 12967031

Max Phase: Preclinical

Molecular Formula: C21H14ClFN2

Molecular Weight: 348.81

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Fc1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]c2-c2ccncc2)cc1

Standard InChI:  InChI=1S/C21H14ClFN2/c22-17-5-1-15(2-6-17)20-13-19(14-3-7-18(23)8-4-14)21(25-20)16-9-11-24-12-10-16/h1-13,25H

Standard InChI Key:  JIQRYIXFQANSEL-UHFFFAOYSA-N

Associated Targets(Human)

GCGR Tclin Glucagon receptor (2563 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Mapk14 MAP kinase p38 alpha (69 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Gcgr Glucagon receptor (187 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: 348.81Molecular Weight (Monoisotopic): 348.0830AlogP: 6.20#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: 5.11CX LogP: 5.36CX LogD: 5.36
Aromatic Rings: 4Heavy Atoms: 25QED Weighted: 0.47Np Likeness Score: -0.98

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]
2. de Laszlo SE, Hacker C, Li B, Kim D, MacCoss M, Mantlo N, Pivnichny JV, Colwell L, Koch GE, Cascieri MA, Hagmann WK..  (1999)  Potent, orally absorbed glucagon receptor antagonists.,  (5): [PMID:10201821] [10.1016/s0960-894x(99)00081-5]
3. Wang N, DeLisle RK, Diller DJ..  (2005)  Fast small molecule similarity searching with multiple alignment profiles of molecules represented in one-dimension.,  48  (22): [PMID:16250656] [10.1021/jm050563r]
4. Shahlaei M, Nazari Z.  (2013)  Computational neural network analysis of the affinity of 2-pyridyl-3,5-diaryl pyrroles analogs for the human glucagon receptor using density functional theory,  [10.1007/s00044-013-0801-3]

Source