ID: ALA4476388

Max Phase: Preclinical

Molecular Formula: C32H39NO4

Molecular Weight: 501.67

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(C)cc(COc2cc3c(cc2OCc2cc(C)cc(C)c2)CN(C(=O)OC(C)(C)C)CC3)c1

Standard InChI:  InChI=1S/C32H39NO4/c1-21-10-22(2)13-25(12-21)19-35-29-16-27-8-9-33(31(34)37-32(5,6)7)18-28(27)17-30(29)36-20-26-14-23(3)11-24(4)15-26/h10-17H,8-9,18-20H2,1-7H3

Standard InChI Key:  SUONSIWIPPDJJI-UHFFFAOYSA-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: 501.67

Molecular Weight (Monoisotopic): 501.2879

AlogP: 7.37

#Rotatable Bonds: 6

Polar Surface Area: 48.00

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 8.04

CX LogD: 8.04

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -0.59

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