ID: ALA1632559

Max Phase: Preclinical

Molecular Formula: C20H22N2O2

Molecular Weight: 322.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Oc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1

Standard InChI:  InChI=1S/C20H22N2O2/c23-20(24-19-11-5-2-6-12-19)22-16-14-21(15-17-22)13-7-10-18-8-3-1-4-9-18/h1-12H,13-17H2/b10-7+

Standard InChI Key:  SVZSBBMHYIHMHX-JXMROGBWSA-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: 322.41

Molecular Weight (Monoisotopic): 322.1681

AlogP: 3.52

#Rotatable Bonds: 4

Polar Surface Area: 32.78

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.39

CX LogP: 3.88

CX LogD: 3.84

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.86

Np Likeness Score: -0.85

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