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

ID: ALA3359691

Chembl Id: CHEMBL3359691

PubChem CID: 118723776

Max Phase: Preclinical

Molecular Formula: C14H16N4O3

Molecular Weight: 288.31

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H16N4O3/c1-2-12(19)16-13(14(20)17-21)10-4-6-11(7-5-10)18-9-3-8-15-18/h3-9,13,21H,2H2,1H3,(H,16,19)(H,17,20)

Standard InChI Key:  ZZJQASGOLBFQNU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3359691

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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

Calculated Properties

Molecular Weight: 288.31

Molecular Weight (Monoisotopic): 288.1222

AlogP: 0.94

#Rotatable Bonds: 5

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: 0.58

CX LogD: 0.56

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.56

Np Likeness Score: -2.01

References

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

Source(1):

• Scientific Literature