ID: ALA4522056

Max Phase: Preclinical

Molecular Formula: C28H27Br2NO3

Molecular Weight: 585.34

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C28H27Br2NO3/c1-18-12-24(32)14-26-25-15-28(34-17-20-4-8-23(30)9-5-20)27(13-21(25)10-11-31(18)26)33-16-19-2-6-22(29)7-3-19/h2-9,13,15,18,26H,10-12,14,16-17H2,1H3/t18-,26+/m1/s1

Standard InChI Key:  VYPBYIBWAYOMME-DWXRJYCRSA-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: 585.34

Molecular Weight (Monoisotopic): 583.0358

AlogP: 7.02

#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: 7.08

CX LogD: 6.94

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: 0.23

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