3-carbamoyl-4-((2-(cyclohexanecarbonyl)-4-oxo-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-10-yloxy)methyl)-1,2,5-oxadiazole 2-oxide

ID: ALA3322292

Chembl Id: CHEMBL3322292

PubChem CID: 118710028

Max Phase: Preclinical

Molecular Formula: C23H27N5O6

Molecular Weight: 469.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1c(COc2ccc3c(c2)C2CN(C(=O)C4CCCCC4)CC(=O)N2CC3)no[n+]1[O-]

Standard InChI:  InChI=1S/C23H27N5O6/c24-22(30)21-18(25-34-28(21)32)13-33-16-7-6-14-8-9-27-19(17(14)10-16)11-26(12-20(27)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:  ACGYTTNTDBXQRF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3322292

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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: 469.50

Molecular Weight (Monoisotopic): 469.1961

AlogP: 0.83

#Rotatable Bonds: 5

Polar Surface Area: 145.91

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.15

CX Basic pKa: ┄

CX LogP: -1.04

CX LogD: -1.04

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.64

Np Likeness Score: -0.79

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