ID: ALA4435348

Max Phase: Preclinical

Molecular Formula: C35H35NO5

Molecular Weight: 549.67

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc([C@@H]2CC(=O)C[C@H]3c4cc(OCc5ccccc5)c(OCc5ccccc5)cc4CCN23)cc1OC

Standard InChI:  InChI=1S/C35H35NO5/c1-38-32-14-13-27(18-33(32)39-2)30-19-28(37)20-31-29-21-35(41-23-25-11-7-4-8-12-25)34(17-26(29)15-16-36(30)31)40-22-24-9-5-3-6-10-24/h3-14,17-18,21,30-31H,15-16,19-20,22-23H2,1-2H3/t30-,31-/m0/s1

Standard InChI Key:  GSSULCWCPYWXFT-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: 549.67

Molecular Weight (Monoisotopic): 549.2515

AlogP: 6.87

#Rotatable Bonds: 9

Polar Surface Area: 57.23

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.07

CX LogP: 6.60

CX LogD: 6.58

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.23

Np Likeness Score: 0.26

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