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

ID: ALA3322289

Chembl Id: CHEMBL3322289

PubChem CID: 118710025

Max Phase: Preclinical

Molecular Formula: C17H16N4O5

Molecular Weight: 356.34

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H16N4O5/c1-25-17(24)15-14(18-26-19-15)16(23)20-8-12-11-5-3-2-4-10(11)6-7-21(12)13(22)9-20/h2-5,12H,6-9H2,1H3

Standard InChI Key:  JICHGBXONQFZRL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3322289

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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: 356.34

Molecular Weight (Monoisotopic): 356.1121

AlogP: 0.44

#Rotatable Bonds: 2

Polar Surface Area: 105.84

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.21

CX LogD: 0.41

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -0.99

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