4-({[2-(Cyclohexylcarbonyl)-4-oxo-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinolin-10-yl]oxy}methyl)furazan-3-carboxamide

ID: ALA3322294

Chembl Id: CHEMBL3322294

PubChem CID: 118710030

Max Phase: Preclinical

Molecular Formula: C23H27N5O5

Molecular Weight: 453.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1nonc1COc1ccc2c(c1)C1CN(C(=O)C3CCCCC3)CC(=O)N1CC2

Standard InChI:  InChI=1S/C23H27N5O5/c24-22(30)21-18(25-33-26-21)13-32-16-7-6-14-8-9-28-19(17(14)10-16)11-27(12-20(28)29)23(31)15-4-2-1-3-5-15/h6-7,10,15,19H,1-5,8-9,11-13H2,(H2,24,30)

Standard InChI Key:  OQCKWZMTFGYPKE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3322294

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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

Calculated Properties

Molecular Weight: 453.50

Molecular Weight (Monoisotopic): 453.2012

AlogP: 1.60

#Rotatable Bonds: 5

Polar Surface Area: 131.86

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.96

CX Basic pKa: ┄

CX LogP: 0.78

CX LogD: 0.78

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.73

Np Likeness Score: -1.05

References

1. Guglielmo S, Cortese D, Vottero F, Rolando B, Kommer VP, Williams DL, Fruttero R, Gasco A..  (2014)  New praziquantel derivatives containing NO-donor furoxans and related furazans as active agents against Schistosoma mansoni.,  84  [PMID:25016371] [10.1016/j.ejmech.2014.07.007]

Source

Source(1):

• Scientific Literature