2-(Cyclohexylcarbonyl)-10-(3-{[4-(phenylsulfonyl)furazan-3-yl]oxy}propoxy)-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one

ID: ALA3322357

Chembl Id: CHEMBL3322357

PubChem CID: 118710072

Max Phase: Preclinical

Molecular Formula: C30H34N4O7S

Molecular Weight: 594.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(C1CCCCC1)N1CC(=O)N2CCc3ccc(OCCCOc4nonc4S(=O)(=O)c4ccccc4)cc3C2C1

Standard InChI:  InChI=1S/C30H34N4O7S/c35-27-20-33(30(36)22-8-3-1-4-9-22)19-26-25-18-23(13-12-21(25)14-15-34(26)27)39-16-7-17-40-28-29(32-41-31-28)42(37,38)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:  NKOBDDXNDHOVQZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3322357

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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: 594.69

Molecular Weight (Monoisotopic): 594.2148

AlogP: 3.60

#Rotatable Bonds: 9

Polar Surface Area: 132.14

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.34

Np Likeness Score: -1.10

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