ID: ALA3359686

Max Phase: Preclinical

Molecular Formula: C16H19N3O4

Molecular Weight: 317.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(-n2cccn2)cc1

Standard InChI:  InChI=1S/C16H19N3O4/c1-16(2,3)23-15(22)18-13(14(20)21)11-5-7-12(8-6-11)19-10-4-9-17-19/h4-10,13H,1-3H3,(H,18,22)(H,20,21)

Standard InChI Key:  UOWNCPKDJJHRRJ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 317.35

Molecular Weight (Monoisotopic): 317.1376

AlogP: 2.52

#Rotatable Bonds: 4

Polar Surface Area: 93.45

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.66

CX Basic pKa: 1.61

CX LogP: 2.37

CX LogD: -0.96

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.90

Np Likeness Score: -1.76

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