Rac-3,6,7-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinolin-15-ol

ID: ALA4446479

Chembl Id: CHEMBL4446479

PubChem CID: 72709651

Max Phase: Preclinical

Molecular Formula: C24H27NO4

Molecular Weight: 393.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CN1CCCCC1C3O

Standard InChI:  InChI=1S/C24H27NO4/c1-27-14-7-8-15-16(10-14)17-11-21(28-2)22(29-3)12-18(17)19-13-25-9-5-4-6-20(25)24(26)23(15)19/h7-8,10-12,20,24,26H,4-6,9,13H2,1-3H3

Standard InChI Key:  CMONGIHNDXAKGU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4446479

   3,6,7-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol

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

Calculated Properties

Molecular Weight: 393.48

Molecular Weight (Monoisotopic): 393.1940

AlogP: 4.42

#Rotatable Bonds: 3

Polar Surface Area: 51.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.87

CX Basic pKa: 7.25

CX LogP: 3.45

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: 0.85

References

1. Güzelcan EA, Baxendale IR, Cetin-Atalay R, Baumann M..  (2019)  Synthesis of new derivatives of boehmeriasin A and their biological evaluation in liver cancer.,  166  [PMID:30716712] [10.1016/j.ejmech.2019.01.056]

Source

Source(1):

• Scientific Literature