ID: ALA4551009

Max Phase: Preclinical

Molecular Formula: C39H35NO3

Molecular Weight: 565.71

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1C[C@@H](c2ccc(-c3ccccc3)cc2)N2CCc3cc(OCc4ccccc4)c(OCc4ccccc4)cc3[C@@H]2C1

Standard InChI:  InChI=1S/C39H35NO3/c41-34-23-36(32-18-16-31(17-19-32)30-14-8-3-9-15-30)40-21-20-33-22-38(42-26-28-10-4-1-5-11-28)39(25-35(33)37(40)24-34)43-27-29-12-6-2-7-13-29/h1-19,22,25,36-37H,20-21,23-24,26-27H2/t36-,37-/m0/s1

Standard InChI Key:  ATYWWXMNQWXRPS-BCRBLDSWSA-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: 565.71

Molecular Weight (Monoisotopic): 565.2617

AlogP: 8.52

#Rotatable Bonds: 8

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: 6.84

CX LogP: 8.56

CX LogD: 8.46

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.19

Np Likeness Score: 0.15

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