ID: ALA4592517

Max Phase: Preclinical

Molecular Formula: C34H33NO4

Molecular Weight: 519.64

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc([C@@H]2CC(=O)C[C@H]3c4cc(OCc5ccccc5)c(OCc5ccccc5)cc4CCN23)cc1

Standard InChI:  InChI=1S/C34H33NO4/c1-37-29-14-12-26(13-15-29)31-19-28(36)20-32-30-21-34(39-23-25-10-6-3-7-11-25)33(18-27(30)16-17-35(31)32)38-22-24-8-4-2-5-9-24/h2-15,18,21,31-32H,16-17,19-20,22-23H2,1H3/t31-,32-/m0/s1

Standard InChI Key:  MGDKOUZBSPXQEI-ACHIHNKUSA-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: 519.64

Molecular Weight (Monoisotopic): 519.2410

AlogP: 6.86

#Rotatable Bonds: 8

Polar Surface Area: 48.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.39

CX LogP: 6.76

CX LogD: 6.72

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: 0.18

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