(4S,11bS)-9,10-bis(benzyloxy)-4-(4-nitrophenyl)-3,4,6,7-tetrahydro-1H-pyrido[2,1-a]isoquinolin-2(11bH)-one

ID: ALA4470022

PubChem CID: 155534110

Max Phase: Preclinical

Molecular Formula: C33H30N2O5

Molecular Weight: 534.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1C[C@@H](c2ccc([N+](=O)[O-])cc2)N2CCc3cc(OCc4ccccc4)c(OCc4ccccc4)cc3[C@@H]2C1

Standard InChI:  InChI=1S/C33H30N2O5/c36-28-18-30(25-11-13-27(14-12-25)35(37)38)34-16-15-26-17-32(39-21-23-7-3-1-4-8-23)33(20-29(26)31(34)19-28)40-22-24-9-5-2-6-10-24/h1-14,17,20,30-31H,15-16,18-19,21-22H2/t30-,31-/m0/s1

Standard InChI Key:  RRGLWVAFILDCLV-CONSDPRKSA-N

Molfile:  

 
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M  CHG  2  39   1  41  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4470022

   ---

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: 534.61

Molecular Weight (Monoisotopic): 534.2155

AlogP: 6.76

#Rotatable Bonds: 8

Polar Surface Area: 81.91

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.88

CX LogP: 6.86

CX LogD: 6.84

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: -0.07

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