ID: ALA4593161

Max Phase: Preclinical

Molecular Formula: C33H39NO3

Molecular Weight: 497.68

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C33H39NO3/c1-2-3-4-11-16-28-20-29(35)21-31-30-22-33(37-24-26-14-9-6-10-15-26)32(19-27(30)17-18-34(28)31)36-23-25-12-7-5-8-13-25/h5-10,12-15,19,22,28,31H,2-4,11,16-18,20-21,23-24H2,1H3/t28-,31+/m1/s1

Standard InChI Key:  BGQQFNMNMHHNCB-MVSFAKPFSA-N

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

Properties

Molecular Weight: 497.68

Molecular Weight (Monoisotopic): 497.2930

AlogP: 7.45

#Rotatable Bonds: 11

Polar Surface Area: 38.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.45

CX LogP: 7.85

CX LogD: 7.52

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: 0.44

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