3-(methoxycarbonyl)-4-(4-oxo-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)-1,2,5-oxadiazole 2-oxide

ID: ALA3322286

Chembl Id: CHEMBL3322286

PubChem CID: 118710022

Max Phase: Preclinical

Molecular Formula: C17H16N4O6

Molecular Weight: 372.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1c(C(=O)N2CC(=O)N3CCc4ccccc4C3C2)no[n+]1[O-]

Standard InChI:  InChI=1S/C17H16N4O6/c1-26-17(24)15-14(18-27-21(15)25)16(23)19-8-12-11-5-3-2-4-10(11)6-7-20(12)13(22)9-19/h2-5,12H,6-9H2,1H3

Standard InChI Key:  JZSBRNLTYOICGP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3322286

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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: 372.34

Molecular Weight (Monoisotopic): 372.1070

AlogP: -0.32

#Rotatable Bonds: 2

Polar Surface Area: 119.89

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.97

CX LogD: -0.97

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: -0.77

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