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N-(1-(4-(1H-Pyrazol-1-yl)phenyl)-2-(hydroxyamino)-2-oxoethyl)-pivalamide

ID: ALA3359693

Chembl Id: CHEMBL3359693

PubChem CID: 101874839

Max Phase: Preclinical

Molecular Formula: C16H20N4O3

Molecular Weight: 316.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)(C)C(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1

Standard InChI: InChI=1S/C16H20N4O3/c1-16(2,3)15(22)18-13(14(21)19-23)11-5-7-12(8-6-11)20-10-4-9-17-20/h4-10,13,23H,1-3H3,(H,18,22)(H,19,21)

Standard InChI Key: CUWFEJVIZZQNCM-UHFFFAOYSA-N

Parent:

ALA3359693
N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]-2,2-dimethylpropanamide

HEK293 (82097 Activities)

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

LAP M17 leucyl aminopeptidase (931 Activities)

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

M1AAP Zinc aminopeptidase (902 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

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: 316.36	Molecular Weight (Monoisotopic): 316.1535	AlogP: 1.58	#Rotatable Bonds: 4
Polar Surface Area: 96.25	Molecular Species: NEUTRAL	HBA: 5	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 8.68	CX Basic pKa: 1.61	CX LogP: 1.68	CX LogD: 1.66
Aromatic Rings: 2	Heavy Atoms: 23	QED Weighted: 0.59	Np Likeness Score: -1.68

1. Mistry SN, Drinkwater N, Ruggeri C, Sivaraman KK, Loganathan S, Fletcher S, Drag M, Paiardini A, Avery VM, Scammells PJ, McGowan S.. (2014) Two-pronged attack: dual inhibition of Plasmodium falciparum M1 and M17 metalloaminopeptidases by a novel series of hydroxamic acid-based inhibitors., 57 (21): [PMID:25299353] [10.1021/jm501323a]

Source(1):