ID: ALA4586590

Max Phase: Preclinical

Molecular Formula: C28H25F4NO3

Molecular Weight: 499.50

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1CC(=O)C[C@H]2c3cc(OCc4cc(F)cc(F)c4)c(OCc4cc(F)cc(F)c4)cc3CCN12

Standard InChI:  InChI=1S/C28H25F4NO3/c1-16-4-24(34)12-26-25-13-28(36-15-18-7-22(31)11-23(32)8-18)27(9-19(25)2-3-33(16)26)35-14-17-5-20(29)10-21(30)6-17/h5-11,13,16,26H,2-4,12,14-15H2,1H3/t16-,26+/m1/s1

Standard InChI Key:  ZBXDSJORAQLQHB-DXPJPUQTSA-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: 499.50

Molecular Weight (Monoisotopic): 499.1771

AlogP: 6.05

#Rotatable Bonds: 6

Polar Surface Area: 38.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.98

CX LogP: 6.12

CX LogD: 5.98

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: 0.06

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