(6,7-dimethoxyisoquinolin-1-yl)(3,4-dimethoxyphenyl)methanone

ID: ALA205040

Chembl Id: CHEMBL205040

Cas Number: 522-57-6

PubChem CID: 96932

Max Phase: Preclinical

Molecular Formula: C20H19NO5

Molecular Weight: 353.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC

Standard InChI:  InChI=1S/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H3

Standard InChI Key:  QJTBIAMBPGGIGI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA205040

   Papaveraldine

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 353.37

Molecular Weight (Monoisotopic): 353.1263

AlogP: 3.50

#Rotatable Bonds: 6

Polar Surface Area: 66.88

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.79

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: 0.05

References

1. Markmee S, Ruchirawat S, Prachyawarakorn V, Ingkaninan K, Khorana N..  (2006)  Isoquinoline derivatives as potential acetylcholinesterase inhibitors.,  16  (8): [PMID:16483771] [10.1016/j.bmcl.2006.01.067]

2. PubChem BioAssay data set, 

3. Khorana N, Markmee S, Ingkaninan K, Ruchirawat S, Kitbunnadaj R, Pullagurla MR.  (2009)  Evaluation of a new lead for acetylcholinesterase inhibition,  18  (3): [10.1007/s00044-008-9122-3]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays