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

ID: ALA3359692

Chembl Id: CHEMBL3359692

PubChem CID: 118723777

Max Phase: Preclinical

Molecular Formula: C15H18N4O3

Molecular Weight: 302.33

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H18N4O3/c1-10(2)14(20)17-13(15(21)18-22)11-4-6-12(7-5-11)19-9-3-8-16-19/h3-10,13,22H,1-2H3,(H,17,20)(H,18,21)

Standard InChI Key:  ZZLMORFDMAOBOY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3359692

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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: 302.33

Molecular Weight (Monoisotopic): 302.1379

AlogP: 1.19

#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: 1.13

CX LogD: 1.10

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -1.69

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