4-[2-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-1H-pyrrol-3-yl]-pyridine

Names and Identifiers

Canonical SMILES: CS(=O)(=O)c1ccc(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1

Standard InChI: InChI=1S/C22H17FN2O2S/c1-28(26,27)19-8-4-16(5-9-19)21-14-20(15-10-12-24-13-11-15)22(25-21)17-2-6-18(23)7-3-17/h2-14,25H,1H3

Standard InChI Key: GFYZFDVAKCDQST-UHFFFAOYSA-N

Parent:

ALA316275
4-[2-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-1H-pyrrol-3-yl]-pyridine

MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAPK11 Tchem MAP kinase p38 beta (2785 Activities)

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MAPK12 Tchem MAP kinase p38 gamma (2776 Activities)

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RAF1 Tclin Serine/threonine-protein kinase RAF (4169 Activities)

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MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAPK9 Tchem c-Jun N-terminal kinase 2 (4655 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAPK13 Tchem MAP kinase p38 (1586 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mapk14 MAP kinase p38 alpha (69 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 392.45	Molecular Weight (Monoisotopic): 392.0995	AlogP: 4.95	#Rotatable Bonds: 4
Polar Surface Area: 62.82	Molecular Species: NEUTRAL	HBA: 3	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 4.70	CX LogP: 3.60	CX LogD: 3.60
Aromatic Rings: 4	Heavy Atoms: 28	QED Weighted: 0.53	Np Likeness Score: -1.07

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., 8 (19): [PMID:9873604] [10.1016/s0960-894x(98)00495-8]

Source(1):