2-(4-(1H-Pyrazol-1-yl)phenyl)-2-acetamido-N-hydroxyacetamide

ID: ALA3359690

Chembl Id: CHEMBL3359690

PubChem CID: 118723775

Max Phase: Preclinical

Molecular Formula: C13H14N4O3

Molecular Weight: 274.28

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H14N4O3/c1-9(18)15-12(13(19)16-20)10-3-5-11(6-4-10)17-8-2-7-14-17/h2-8,12,20H,1H3,(H,15,18)(H,16,19)

Standard InChI Key:  MYWRQDNAPJWUSO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3359690

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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: 274.28

Molecular Weight (Monoisotopic): 274.1066

AlogP: 0.55

#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: -0.12

CX LogD: -0.14

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.56

Np Likeness Score: -1.72

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