ID: ALA4450256

Max Phase: Preclinical

Molecular Formula: C37H45NO5

Molecular Weight: 583.77

Molecule Type: Unknown

Representations

Canonical SMILES:  C/C=C/C(=O)CC1c2cc(OCc3cc(C)cc(C)c3)c(OCc3cc(C)cc(C)c3)cc2CCN1C(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C37H45NO5/c1-9-10-31(39)20-33-32-21-35(42-23-29-17-26(4)14-27(5)18-29)34(41-22-28-15-24(2)13-25(3)16-28)19-30(32)11-12-38(33)36(40)43-37(6,7)8/h9-10,13-19,21,33H,11-12,20,22-23H2,1-8H3/b10-9+

Standard InChI Key:  FEJWLAWFERGZND-MDZDMXLPSA-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: 583.77

Molecular Weight (Monoisotopic): 583.3298

AlogP: 8.45

#Rotatable Bonds: 9

Polar Surface Area: 65.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 9.29

CX LogD: 9.29

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.24

Np Likeness Score: 0.05

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