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Compounds
ALA2207436

1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(5-(6-hydroxypyridazin-3-yl)-1H-pyrazol-3-yl)urea

ID: ALA2207436

Chembl Id: CHEMBL2207436

PubChem CID: 71459746

Max Phase: Preclinical

Molecular Formula: C22H24N8O2

Molecular Weight: 432.49

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc(O)nn3)[nH]n2)cc1

Standard InChI: InChI=1S/C22H24N8O2/c1-13-5-7-14(8-6-13)30-19(12-17(29-30)22(2,3)4)24-21(32)23-18-11-16(26-27-18)15-9-10-20(31)28-25-15/h5-12H,1-4H3,(H,28,31)(H3,23,24,26,27,32)

Standard InChI Key: PLFCRBVMONXFRP-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA2207436
1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[5-(6-oxo-1H-pyridazin-3-yl)-1H-pyrazol-3-yl]urea

Associated Targets(Human)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

PTK2B Tclin Protein tyrosine kinase 2 beta (2827 Activities)

Discover Target: PTK2B

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

Liver microsomes (16955 Activities)

Explore this target

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

Associated Targets(non-human)

Ptk2b Protein-tyrosine kinase 2-beta (28 Activities)

Discover Target: Ptk2b

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

Molecule Features

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

Drug Indications

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

Mechanisms of Action

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

Calculated Properties

Molecular Weight: 432.49	Molecular Weight (Monoisotopic): 432.2022	AlogP: 4.01	#Rotatable Bonds: 4
Polar Surface Area: 133.64	Molecular Species: NEUTRAL	HBA: 7	HBD: 4
#RO5 Violations: ┄	HBA (Lipinski): 10	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 8.37	CX Basic pKa: 1.96	CX LogP: 4.68	CX LogD: 4.64
Aromatic Rings: 4	Heavy Atoms: 32	QED Weighted: 0.38	Np Likeness Score: -2.04

References

1. Bhattacharya SK, Aspnes GE, Bagley SW, Boehm M, Brosius AD, Buckbinder L, Chang JS, Dibrino J, Eng H, Frederick KS, Griffith DA, Griffor MC, Guimarães CR, Guzman-Perez A, Han S, Kalgutkar AS, Klug-McLeod J, Garcia-Irizarry C, Li J, Lippa B, Price DA, Southers JA, Walker DP, Wei L, Xiao J, Zawistoski MP, Zhao X.. (2012) Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors., 22 (24): [PMID:23153798] [10.1016/j.bmcl.2012.10.039]

Source

Source(1):

Scientific Literature