trans-2,3-Bis(benzyloxy)-8-ethyl-13-methyl-8,9,11,13a-tetrahydro-5H-azocino[2,1-a]isoquinolin-10(6H)-one

ID: ALA4436900

PubChem CID: 155512238

Max Phase: Preclinical

Molecular Formula: C32H35NO3

Molecular Weight: 481.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@@H]1CC(=O)C/C=C(/C)[C@H]2c3cc(OCc4ccccc4)c(OCc4ccccc4)cc3CCN12

Standard InChI:  InChI=1S/C32H35NO3/c1-3-27-19-28(34)15-14-23(2)32-29-20-31(36-22-25-12-8-5-9-13-25)30(18-26(29)16-17-33(27)32)35-21-24-10-6-4-7-11-24/h4-14,18,20,27,32H,3,15-17,19,21-22H2,1-2H3/b23-14-/t27-,32+/m1/s1

Standard InChI Key:  WKPPECSDZYIVIH-ADBCMCJNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4436900

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 481.64

Molecular Weight (Monoisotopic): 481.2617

AlogP: 6.83

#Rotatable Bonds: 7

Polar Surface Area: 38.77

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.68

CX LogP: 6.84

CX LogD: 6.38

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: 0.25

References

1. Zheng H, Dong Y, Li L, Sun B, Liu L, Yuan H, Lou H..  (2016)  Novel Benzo[a]quinolizidine Analogs Induce Cancer Cell Death through Paraptosis and Apoptosis.,  59  (10): [PMID:27077446] [10.1021/acs.jmedchem.6b00484]

Source

Source(1):

• Scientific Literature