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

ID: ALA4452564

PubChem CID: 155522700

Max Phase: Preclinical

Molecular Formula: C34H39NO3

Molecular Weight: 509.69

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C34H39NO3/c1-3-11-29-21-30(36)17-16-27(4-2)34-31-22-33(38-24-26-14-9-6-10-15-26)32(20-28(31)18-19-35(29)34)37-23-25-12-7-5-8-13-25/h5-10,12-16,20,22,29,34H,3-4,11,17-19,21,23-24H2,1-2H3/b27-16-/t29-,34+/m1/s1

Standard InChI Key:  MTXATHAGQQVLNQ-SLCQVZADSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4452564

   ---

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: 509.69

Molecular Weight (Monoisotopic): 509.2930

AlogP: 7.61

#Rotatable Bonds: 9

Polar Surface Area: 38.77

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.06

CX LogP: 7.73

CX LogD: 6.98

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: 0.37

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