1-(4-chloro-3-(trifluoromethyl)phenyl)-3-(4-(2-morpholinoethoxy)phenyl)urea

Names and Identifiers

Canonical SMILES: O=C(Nc1ccc(OCCN2CCOCC2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1

Standard InChI: InChI=1S/C20H21ClF3N3O3/c21-18-6-3-15(13-17(18)20(22,23)24)26-19(28)25-14-1-4-16(5-2-14)30-12-9-27-7-10-29-11-8-27/h1-6,13H,7-12H2,(H2,25,26,28)

Standard InChI Key: CYTGCHOMPXDYOU-UHFFFAOYSA-N

Molfile:

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M  END

Alternative Forms

Parent:

ALA1213976
1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(4-(2-morpholinoethoxy)phenyl)urea

Associated Targets(Human)

BRAF Tclin Serine/threonine-protein kinase B-raf (11587 Activities)

Discover Target: BRAF

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

MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)

Discover Target: MAPK14

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

Associated Targets(non-human)

Abl1 Tyrosine-protein kinase ABL (212 Activities)

Discover Target: Abl1

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: 443.85	Molecular Weight (Monoisotopic): 443.1224	AlogP: 4.71	#Rotatable Bonds: 6
Polar Surface Area: 62.83	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 11.57	CX Basic pKa: 6.60	CX LogP: 4.24	CX LogD: 4.18
Aromatic Rings: 2	Heavy Atoms: 30	QED Weighted: 0.68	Np Likeness Score: -1.90

References

1. Dietrich J, Hulme C, Hurley LH.. (2010) The design, synthesis, and evaluation of 8 hybrid DFG-out allosteric kinase inhibitors: a structural analysis of the binding interactions of Gleevec, Nexavar, and BIRB-796., 18 (15): [PMID:20621496] [10.1016/j.bmc.2010.05.063]

Source

Source(1):

Scientific Literature