tert-Butyl(1-(4-(1H-Pyrazol-1-yl)phenyl)-2-(hydroxyamino)-2-oxoethyl)carbamate

ID: ALA3359688

Chembl Id: CHEMBL3359688

PubChem CID: 118723772

Max Phase: Preclinical

Molecular Formula: C16H20N4O4

Molecular Weight: 332.36

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H20N4O4/c1-16(2,3)24-15(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:  PGHJYUATTUXMSH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3359688

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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: 332.36

Molecular Weight (Monoisotopic): 332.1485

AlogP: 1.94

#Rotatable Bonds: 4

Polar Surface Area: 105.48

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.68

CX Basic pKa: 1.61

CX LogP: 1.56

CX LogD: 1.53

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.59

Np Likeness Score: -1.73

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