ID: ALA1632557

Max Phase: Preclinical

Molecular Formula: C10H12ClNO2

Molecular Weight: 213.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  ClCCNCc1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C10H12ClNO2/c11-3-4-12-6-8-1-2-9-10(5-8)14-7-13-9/h1-2,5,12H,3-4,6-7H2

Standard InChI Key:  KHGWVLTVZNNFEX-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: 213.66

Molecular Weight (Monoisotopic): 213.0557

AlogP: 1.74

#Rotatable Bonds: 4

Polar Surface Area: 30.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.10

CX LogP: 1.82

CX LogD: 1.04

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.61

Np Likeness Score: -0.38

References

1. Alvarez G, Aguirre-López B, Varela J, Cabrera M, Merlino A, López GV, Lavaggi ML, Porcal W, Di Maio R, González M, Cerecetto H, Cabrera N, Pérez-Montfort R, de Gómez-Puyou MT, Gómez-Puyou A..  (2010)  Massive screening yields novel and selective Trypanosoma cruzi triosephosphate isomerase dimer-interface-irreversible inhibitors with anti-trypanosomal activity.,  45  (12): [PMID:20889239] [10.1016/j.ejmech.2010.09.034]

Source

Source(1):

• Scientific Literature