1-(3,4-Dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline

ID: ALA3235519

Chembl Id: CHEMBL3235519

PubChem CID: 12304205

Max Phase: Preclinical

Molecular Formula: C20H25NO4

Molecular Weight: 343.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C)cc1OC

Standard InChI:  InChI=1S/C20H25NO4/c1-21-9-8-13-10-18(24-4)19(25-5)12-15(13)20(21)14-6-7-16(22-2)17(11-14)23-3/h6-7,10-12,20H,8-9H2,1-5H3

Standard InChI Key:  KYWZIVDVIANHDJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3235519

   Cryptostyline II

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: 343.42

Molecular Weight (Monoisotopic): 343.1784

AlogP: 3.30

#Rotatable Bonds: 5

Polar Surface Area: 40.16

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.21

CX LogP: 3.11

CX LogD: 2.89

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.83

Np Likeness Score: 0.22

References

1. Crestey F, Jensen AA, Borch M, Andreasen JT, Andersen J, Balle T, Kristensen JL..  (2013)  Design, synthesis, and biological evaluation of Erythrina alkaloid analogues as neuronal nicotinic acetylcholine receptor antagonists.,  56  (23): [PMID:24187998] [10.1021/jm4013592]

Source

Source(1):

• Scientific Literature