ID: ALA4455411

Max Phase: Preclinical

Molecular Formula: C26H27NO2

Molecular Weight: 385.51

Molecule Type: Unknown

Representations

Canonical SMILES:  O[C@H]1C[C@@H](c2ccccc2)N2CCc3ccc(OCc4ccccc4)cc3[C@@H]2C1

Standard InChI:  InChI=1S/C26H27NO2/c28-22-15-25(21-9-5-2-6-10-21)27-14-13-20-11-12-23(17-24(20)26(27)16-22)29-18-19-7-3-1-4-8-19/h1-12,17,22,25-26,28H,13-16,18H2/t22-,25-,26-/m0/s1

Standard InChI Key:  VDDZCMFOQZFOPI-HRNNMHKYSA-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: 385.51

Molecular Weight (Monoisotopic): 385.2042

AlogP: 5.06

#Rotatable Bonds: 4

Polar Surface Area: 32.70

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.99

CX LogP: 4.68

CX LogD: 3.99

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.68

Np Likeness Score: 0.25

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