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1-(3-tert-butyl-1-m-tolyl-1H-pyrazol-5-yl)-3-(4-chlorophenyl)urea

ID: ALA568875

Chembl Id: CHEMBL568875

PubChem CID: 44473625

Max Phase: Preclinical

Molecular Formula: C21H23ClN4O

Molecular Weight: 382.89

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Cl)cc2)c1

Standard InChI: InChI=1S/C21H23ClN4O/c1-14-6-5-7-17(12-14)26-19(13-18(25-26)21(2,3)4)24-20(27)23-16-10-8-15(22)9-11-16/h5-13H,1-4H3,(H2,23,24,27)

Standard InChI Key: RYCUVZMYBSSMAE-UHFFFAOYSA-N

Parent:

ALA568875
1-(3-tert-butyl-1-m-tolyl-1H-pyrazol-5-yl)-3-(4-chlorophenyl)urea

MAPK14 Tchem MAP kinase p38 alpha (12866 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

DDR2 Tchem Discoidin domain-containing receptor 2 (2199 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: 382.89	Molecular Weight (Monoisotopic): 382.1560	AlogP: 5.78	#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: 6.34	CX LogD: 6.34
Aromatic Rings: 3	Heavy Atoms: 27	QED Weighted: 0.60	Np Likeness Score: -2.24

1. Klüter S, Grütter C, Naqvi T, Rabiller M, Simard JR, Pawar V, Getlik M, Rauh D.. (2010) Displacement assay for the detection of stabilizers of inactive kinase conformations., 53 (1): [PMID:19928858] [10.1021/jm901297e]
2. Richters A, Nguyen HD, Phan T, Simard JR, Grütter C, Engel J, Rauh D.. (2014) Identification of type II and III DDR2 inhibitors., 57 (10): [PMID:24754677] [10.1021/jm500167q]
3. (2016) 7 (7): [10.1039/C6MD00262E]

Source(1):