Diethyl 6,8-dibenzyloxy-3,4-dihydroisoquinoline-3,3-dicarboxylate

ID: ALA4483393

Chembl Id: CHEMBL4483393

PubChem CID: 90467079

Max Phase: Preclinical

Molecular Formula: C29H29NO6

Molecular Weight: 487.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1(C(=O)OCC)Cc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2C=N1

Standard InChI:  InChI=1S/C29H29NO6/c1-3-33-27(31)29(28(32)34-4-2)17-23-15-24(35-19-21-11-7-5-8-12-21)16-26(25(23)18-30-29)36-20-22-13-9-6-10-14-22/h5-16,18H,3-4,17,19-20H2,1-2H3

Standard InChI Key:  JRHVQQCFGAZSLR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4483393

   diethyl 6,8-bis(phenylmethoxy)-4H-isoquinoline-3,3-dicarboxylate

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: 487.55

Molecular Weight (Monoisotopic): 487.1995

AlogP: 4.68

#Rotatable Bonds: 10

Polar Surface Area: 83.42

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.65

CX LogD: 5.65

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: 0.06

References

1. Ziemska J, Guśpiel A, Jarosz J, Nasulewicz-Goldeman A, Wietrzyk J, Kawęcki R, Pypowski K, Jarończyk M, Solecka J..  (2016)  Molecular docking studies, biological and toxicity evaluation of dihydroisoquinoline derivatives as potential anticancer agents.,  24  (21): [PMID:27624521] [10.1016/j.bmc.2016.08.054]

Source

Source(1):

• Scientific Literature