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5-Methyl-2-(1-methylethyl)-N-[4-(trifluoromethyl)phenyl][1,2,4]-triazolo[1,5-a]pyrimidin-7-amine

ID: ALA1956268

Chembl Id: CHEMBL1956268

PubChem CID: 51347541

Max Phase: Preclinical

Molecular Formula: C16H16F3N5

Molecular Weight: 335.33

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(C(C)C)nc2n1

Standard InChI: InChI=1S/C16H16F3N5/c1-9(2)14-22-15-20-10(3)8-13(24(15)23-14)21-12-6-4-11(5-7-12)16(17,18)19/h4-9,21H,1-3H3

Standard InChI Key: VYVPDPXTAPGXSK-UHFFFAOYSA-N

Parent:

ALA1956268
2-isopropyl-5-methyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

DHODH Tclin Dihydroorotate dehydrogenase (2737 Activities)

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

Plasmodium falciparum (966862 Activities)

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

dhod Dihydroorotate dehydrogenase (710 Activities)

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

Dihydroorotate dehydrogenase (quinone), mitochondrial (90 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: 335.33	Molecular Weight (Monoisotopic): 335.1358	AlogP: 4.32	#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: 0.39	CX LogP: 4.44	CX LogD: 4.44
Aromatic Rings: 3	Heavy Atoms: 24	QED Weighted: 0.77	Np Likeness Score: -2.01

1. Coteron JM, Marco M, Esquivias J, Deng X, White KL, White J, Koltun M, El Mazouni F, Kokkonda S, Katneni K, Bhamidipati R, Shackleford DM, Angulo-Barturen I, Ferrer SB, Jiménez-Díaz MB, Gamo FJ, Goldsmith EJ, Charman WN, Bathurst I, Floyd D, Matthews D, Burrows JN, Rathod PK, Charman SA, Phillips MA.. (2011) Structure-guided lead optimization of triazolopyrimidine-ring substituents identifies potent Plasmodium falciparum dihydroorotate dehydrogenase inhibitors with clinical candidate potential., 54 (15): [PMID:21696174] [10.1021/jm200592f]
2. (2016) Antimalarial agents that are inhibitors of dihydroorotate dehydrogenase,

Source(2):