4-[(4-Oxo-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinolin-2-yl)carbonyl]furazan-3-carboxamide

ID: ALA3322290

Chembl Id: CHEMBL3322290

PubChem CID: 118710026

Max Phase: Preclinical

Molecular Formula: C16H15N5O4

Molecular Weight: 341.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1nonc1C(=O)N1CC(=O)N2CCc3ccccc3C2C1

Standard InChI:  InChI=1S/C16H15N5O4/c17-15(23)13-14(19-25-18-13)16(24)20-7-11-10-4-2-1-3-9(10)5-6-21(11)12(22)8-20/h1-4,11H,5-8H2,(H2,17,23)

Standard InChI Key:  YXMGNEZPPGUCSF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3322290

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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: 341.33

Molecular Weight (Monoisotopic): 341.1124

AlogP: -0.25

#Rotatable Bonds: 2

Polar Surface Area: 122.63

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.75

CX Basic pKa: ┄

CX LogP: -0.75

CX LogD: -0.75

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.80

Np Likeness Score: -1.13

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