dibenzyl 7,8-dimethoxy-4,5-dihydro-3H-2-benzazepine-3,3-dicarboxylate

ID: ALA4435767

PubChem CID: 155511335

Max Phase: Preclinical

Molecular Formula: C28H27NO6

Molecular Weight: 473.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)CCC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)N=C2

Standard InChI:  InChI=1S/C28H27NO6/c1-32-24-15-22-13-14-28(29-17-23(22)16-25(24)33-2,26(30)34-18-20-9-5-3-6-10-20)27(31)35-19-21-11-7-4-8-12-21/h3-12,15-17H,13-14,18-19H2,1-2H3

Standard InChI Key:  CXMUULQJWUNCEG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4435767

   ---

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: 473.53

Molecular Weight (Monoisotopic): 473.1838

AlogP: 4.29

#Rotatable Bonds: 8

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: 5.38

CX LogD: 5.38

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: 0.32

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