2-chloro-N-(3-((6-((2-(trifluoromethyl)benzyl)amino)pyrimidin-4-yl)oxy)phenyl)acetamide

Names and Identifiers

Canonical SMILES: O=C(CCl)Nc1cccc(Oc2cc(NCc3ccccc3C(F)(F)F)ncn2)c1

Standard InChI: InChI=1S/C20H16ClF3N4O2/c21-10-18(29)28-14-5-3-6-15(8-14)30-19-9-17(26-12-27-19)25-11-13-4-1-2-7-16(13)20(22,23)24/h1-9,12H,10-11H2,(H,28,29)(H,25,26,27)

Standard InChI Key: MILCJQDNBJIAAH-UHFFFAOYSA-N

Molfile:

 
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M  END

Alternative Forms

Parent:

ALA5281707
---

Associated Targets(Human)

MAP2K7 Tchem Dual specificity mitogen-activated protein kinase kinase 7 (1145 Activities)

Discover Target: MAP2K7

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:	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: 436.82	Molecular Weight (Monoisotopic): 436.0914	AlogP: 5.08	#Rotatable Bonds: 7
Polar Surface Area: 76.14	Molecular Species: NEUTRAL	HBA: 5	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 6	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.08	CX Basic pKa: 4.71	CX LogP: 4.59	CX LogD: 4.59
Aromatic Rings: 3	Heavy Atoms: 30	QED Weighted: 0.51	Np Likeness Score: -1.84

References

1. Kim DR, Orr MJ, Kwong AJ, Deibler KK, Munshi HH, Bridges CS, Chen TJ, Zhang X, Lacorazza HD, Scheidt KA.. (2023) Rational Design of Highly Potent and Selective Covalent MAP2K7 Inhibitors., 14 (5): [PMID:37197477] [10.1021/acsmedchemlett.3c00029]

Source

Source(1):

Scientific Literature