ID: ALA3359687

Max Phase: Preclinical

Molecular Formula: C11H12ClN3O2

Molecular Weight: 217.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.NC(C(=O)O)c1ccc(-n2cccn2)cc1

Standard InChI:  InChI=1S/C11H11N3O2.ClH/c12-10(11(15)16)8-2-4-9(5-3-8)14-7-1-6-13-14;/h1-7,10H,12H2,(H,15,16);1H

Standard InChI Key:  AMPPYVSYNCYQEV-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: 217.23

Molecular Weight (Monoisotopic): 217.0851

AlogP: 0.96

#Rotatable Bonds: 3

Polar Surface Area: 81.14

Molecular Species: ZWITTERION

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.19

CX Basic pKa: 8.67

CX LogP: -1.39

CX LogD: -1.41

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.80

Np Likeness Score: -1.68

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