ID: ALA4573321

Max Phase: Preclinical

Molecular Formula: C36H37NO6

Molecular Weight: 579.69

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc([C@@H]2CC(=O)C[C@H]3c4cc(OCc5ccccc5)c(OCc5ccccc5)cc4CCN23)cc(OC)c1OC

Standard InChI:  InChI=1S/C36H37NO6/c1-39-34-17-27(18-35(40-2)36(34)41-3)30-19-28(38)20-31-29-21-33(43-23-25-12-8-5-9-13-25)32(16-26(29)14-15-37(30)31)42-22-24-10-6-4-7-11-24/h4-13,16-18,21,30-31H,14-15,19-20,22-23H2,1-3H3/t30-,31-/m0/s1

Standard InChI Key:  KXURWCYDQDGCON-CONSDPRKSA-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: 579.69

Molecular Weight (Monoisotopic): 579.2621

AlogP: 6.87

#Rotatable Bonds: 10

Polar Surface Area: 66.46

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.80

CX LogP: 6.44

CX LogD: 6.43

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.20

Np Likeness Score: 0.33

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