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

ID: ALA3322356

Chembl Id: CHEMBL3322356

PubChem CID: 118710071

Max Phase: Preclinical

Molecular Formula: C30H34N4O8S

Molecular Weight: 610.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(C1CCCCC1)N1CC(=O)N2CCc3ccc(OCCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)cc3C2C1

Standard InChI:  InChI=1S/C30H34N4O8S/c35-27-20-32(29(36)22-8-3-1-4-9-22)19-26-25-18-23(13-12-21(25)14-15-33(26)27)40-16-7-17-41-28-30(34(37)42-31-28)43(38,39)24-10-5-2-6-11-24/h2,5-6,10-13,18,22,26H,1,3-4,7-9,14-17,19-20H2

Standard InChI Key:  SEGSKVAZFOMHMF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3322356

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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: 610.69

Molecular Weight (Monoisotopic): 610.2097

AlogP: 2.84

#Rotatable Bonds: 9

Polar Surface Area: 146.19

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.75

CX LogD: 1.75

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.26

Np Likeness Score: -0.90

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