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

ID: ALA3322291

Chembl Id: CHEMBL3322291

PubChem CID: 118710027

Max Phase: Preclinical

Molecular Formula: C16H13N5O3

Molecular Weight: 323.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1nonc1C(=O)N1CC(=O)N2CCc3ccccc3C2C1

Standard InChI:  InChI=1S/C16H13N5O3/c17-7-12-15(19-24-18-12)16(23)20-8-13-11-4-2-1-3-10(11)5-6-21(13)14(22)9-20/h1-4,13H,5-6,8-9H2

Standard InChI Key:  NENMFFVPDORFKE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3322291

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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: 323.31

Molecular Weight (Monoisotopic): 323.1018

AlogP: 0.52

#Rotatable Bonds: 1

Polar Surface Area: 103.33

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.26

CX LogD: 0.26

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.76

Np Likeness Score: -1.40

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