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Compounds
ALA3289671

N-(3,5-difluoro-4-(trifluoromethyl)phenyl)-2-(1,1-difluoroethyl)-5-methyl[1,2,4]-triazolo-[1,5-a]pyrimidin-7-amine

ID: ALA3289671

Chembl Id: CHEMBL3289671

PubChem CID: 51347545

Max Phase: Preclinical

Molecular Formula: C15H10F7N5

Molecular Weight: 393.27

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2nc(C(C)(F)F)nc2n1

Standard InChI: InChI=1S/C15H10F7N5/c1-6-3-10(27-13(23-6)25-12(26-27)14(2,18)19)24-7-4-8(16)11(9(17)5-7)15(20,21)22/h3-5,24H,1-2H3

Standard InChI Key: KKCBTRGIGVWQFK-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA3289671
2-(1,1-difluoroethyl)-N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Associated Targets(Human)

DHODH Tclin Dihydroorotate dehydrogenase (2737 Activities)

Discover Target: DHODH

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

Associated Targets(non-human)

dhod Dihydroorotate dehydrogenase (710 Activities)

Discover Target: dhod

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

Dhodh Dihydroorotate dehydrogenase (165 Activities)

Discover Target: Dhodh

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

Dhodh Dihydroorotate dehydrogenase (104 Activities)

Discover Target: Dhodh

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

Dihydroorotate dehydrogenase (quinone), mitochondrial (90 Activities)

Explore this target

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: 393.27	Molecular Weight (Monoisotopic): 393.0824	AlogP: 4.59	#Rotatable Bonds: 3
Polar Surface Area: 55.11	Molecular Species: NEUTRAL	HBA: 5	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 4.48	CX LogD: 4.48
Aromatic Rings: 3	Heavy Atoms: 27	QED Weighted: 0.66	Np Likeness Score: -1.72

References

1. Deng X, Kokkonda S, El Mazouni F, White J, Burrows JN, Kaminsky W, Charman SA, Matthews D, Rathod PK, Phillips MA.. (2014) Fluorine modulates species selectivity in the triazolopyrimidine class of Plasmodium falciparum dihydroorotate dehydrogenase inhibitors., 57 (12): [PMID:24801997] [10.1021/jm500481t]
2. (2016) Antimalarial agents that are inhibitors of dihydroorotate dehydrogenase,
3. Singh A, Maqbool M, Mobashir M, Hoda N.. (2017) Dihydroorotate dehydrogenase: A drug target for the development of antimalarials., 125 [PMID:27721149] [10.1016/j.ejmech.2016.09.085]

Source

Source(2):