ID: ALA3359694

Max Phase: Preclinical

Molecular Formula: C16H21N5O3

Molecular Weight: 331.38

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H21N5O3/c1-16(2,3)19-15(23)18-13(14(22)20-24)11-5-7-12(8-6-11)21-10-4-9-17-21/h4-10,13,24H,1-3H3,(H,20,22)(H2,18,19,23)

Standard InChI Key:  BCTKXGZXZRVSQJ-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: 331.38

Molecular Weight (Monoisotopic): 331.1644

AlogP: 1.52

#Rotatable Bonds: 4

Polar Surface Area: 108.28

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.68

CX Basic pKa: 1.61

CX LogP: 0.83

CX LogD: 0.81

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.50

Np Likeness Score: -1.86

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