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1-(5-tert-Butyl-2-phenyl-2H-pyrazol-3-yl)-3-(4-chloro-phenyl)-urea

ID: ALA85860

Chembl Id: CHEMBL85860

Cas Number: 443912-63-8

PubChem CID: 656949

Max Phase: Preclinical

Molecular Formula: C20H21ClN4O

Molecular Weight: 368.87

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2)n1

Standard InChI: InChI=1S/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,1-3H3,(H2,22,23,26)

Standard InChI Key: XIWRCSVXKPGGAJ-UHFFFAOYSA-N

Parent:

ALA85860
N-[(3Z)-5-Tert-butyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene]-N'-(4-chlorophenyl)urea

MAPK13 Tchem MAP kinase p38 (1586 Activities)

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

MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)

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

Mapk14 MAP kinase p38 alpha (297 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: 368.87	Molecular Weight (Monoisotopic): 368.1404	AlogP: 5.47	#Rotatable Bonds: 3
Polar Surface Area: 58.95	Molecular Species: NEUTRAL	HBA: 3	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.37	CX Basic pKa: 1.90	CX LogP: 5.83	CX LogD: 5.83
Aromatic Rings: 3	Heavy Atoms: 26	QED Weighted: 0.64	Np Likeness Score: -2.06

1. Tominaga Y, Jorgensen WL.. (2004) General model for estimation of the inhibition of protein kinases using Monte Carlo simulations., 47 (10): [PMID:15115396] [10.1021/jm0304358]
2. Regan J, Breitfelder S, Cirillo P, Gilmore T, Graham AG, Hickey E, Klaus B, Madwed J, Moriak M, Moss N, Pargellis C, Pav S, Proto A, Swinamer A, Tong L, Torcellini C.. (2002) Pyrazole urea-based inhibitors of p38 MAP kinase: from lead compound to clinical candidate., 45 (14): [PMID:12086485] [10.1021/jm020057r]
3. (2016) 7 (7): [10.1039/C6MD00262E]

Source(1):