ID: ALA4568298

Max Phase: Preclinical

Molecular Formula: C36H45NO3

Molecular Weight: 539.76

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1CC(=O)C[C@H]2c3cc(OCc4ccc(C(C)(C)C)cc4)c(OCc4ccc(C(C)(C)C)cc4)cc3CCN12

Standard InChI:  InChI=1S/C36H45NO3/c1-24-18-30(38)20-32-31-21-34(40-23-26-10-14-29(15-11-26)36(5,6)7)33(19-27(31)16-17-37(24)32)39-22-25-8-12-28(13-9-25)35(2,3)4/h8-15,19,21,24,32H,16-18,20,22-23H2,1-7H3/t24-,32+/m1/s1

Standard InChI Key:  JFYVQWDLBGHLKQ-QNLPTKCRSA-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: 539.76

Molecular Weight (Monoisotopic): 539.3399

AlogP: 8.09

#Rotatable Bonds: 6

Polar Surface Area: 38.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.98

CX LogP: 8.64

CX LogD: 8.50

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.32

Np Likeness Score: 0.11

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