ID: ALA4534527

Max Phase: Preclinical

Molecular Formula: C32H37NO3

Molecular Weight: 483.65

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(C)cc(COc2cc3c(cc2OCc2cc(C)cc(C)c2)[C@@H]2CC(=O)C[C@@H](C)N2CC3)c1

Standard InChI:  InChI=1S/C32H37NO3/c1-20-8-21(2)11-25(10-20)18-35-31-15-27-6-7-33-24(5)14-28(34)16-30(33)29(27)17-32(31)36-19-26-12-22(3)9-23(4)13-26/h8-13,15,17,24,30H,6-7,14,16,18-19H2,1-5H3/t24-,30+/m1/s1

Standard InChI Key:  OVSXUKIPBHRVAF-HLADLETHSA-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: 483.65

Molecular Weight (Monoisotopic): 483.2773

AlogP: 6.73

#Rotatable Bonds: 6

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: 6.98

CX LogP: 7.60

CX LogD: 7.46

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: 0.28

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