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1-(3,4-difluorophenyl)-3-(1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)urea

ID: ALA2409117

Chembl Id: CHEMBL2409117

PubChem CID: 71812603

Max Phase: Preclinical

Molecular Formula: C17H11F5N4O

Molecular Weight: 382.29

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(Nc1ccc(F)c(F)c1)Nc1cc(C(F)(F)F)nn1-c1ccccc1

Standard InChI: InChI=1S/C17H11F5N4O/c18-12-7-6-10(8-13(12)19)23-16(27)24-15-9-14(17(20,21)22)25-26(15)11-4-2-1-3-5-11/h1-9H,(H2,23,24,27)

Standard InChI Key: LETAEGQJLBXJDC-UHFFFAOYSA-N

Parent:

ALA2409117
1-(3,4-Difluorophenyl)-3-[2-phenyl-5-(trifluoromethyl)pyrazol-3-yl]urea

KCNJ3 Tchem Kir3.1/Kir3.2 (445 Activities)

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

KCNJ6 Tchem G protein-activated inward rectifier potassium channel 2 (13 Activities)

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

KCNJ6 Tchem Kir3.2/Kir3.3 (15 Activities)

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

KCNJ3 Tchem Kir3.1/Kir3.4 (583 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: 382.29	Molecular Weight (Monoisotopic): 382.0853	AlogP: 4.81	#Rotatable Bonds: 3
Polar Surface Area: 58.95	Molecular Species: NEUTRAL	HBA: 3	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 11.25	CX Basic pKa: ┄	CX LogP: 4.84	CX LogD: 4.84
Aromatic Rings: 3	Heavy Atoms: 27	QED Weighted: 0.64	Np Likeness Score: -2.35

1. Wen W, Wu W, Romaine IM, Kaufmann K, Du Y, Sulikowski GA, Weaver CD, Lindsley CW.. (2013) Discovery of 'molecular switches' within a GIRK activator scaffold that afford selective GIRK inhibitors., 23 (16): [PMID:23838260] [10.1016/j.bmcl.2013.06.023]

Source(1):