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

ID: ALA3322355

Chembl Id: CHEMBL3322355

PubChem CID: 118710070

Max Phase: Preclinical

Molecular Formula: C23H25N5O4

Molecular Weight: 435.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1nonc1COc1ccc2c(c1)C1CN(C(=O)C3CCCCC3)CC(=O)N1CC2

Standard InChI:  InChI=1S/C23H25N5O4/c24-11-19-20(26-32-25-19)14-31-17-7-6-15-8-9-28-21(18(15)10-17)12-27(13-22(28)29)23(30)16-4-2-1-3-5-16/h6-7,10,16,21H,1-5,8-9,12-14H2

Standard InChI Key:  QWPHIOYCOVATTA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3322355

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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: 435.48

Molecular Weight (Monoisotopic): 435.1907

AlogP: 2.37

#Rotatable Bonds: 4

Polar Surface Area: 112.56

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.78

CX LogD: 1.78

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.72

Np Likeness Score: -1.17

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