(+/-)-1-(2-(1H-indol-3-yl)ethyl)-6,7-dimethoxy-2-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline

ID: ALA4514693

Chembl Id: CHEMBL4514693

PubChem CID: 139399344

Max Phase: Preclinical

Molecular Formula: C24H30N2O3

Molecular Weight: 394.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCN1CCc2cc(OC)c(OC)cc2C1CCc1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C24H30N2O3/c1-27-13-12-26-11-10-17-14-23(28-2)24(29-3)15-20(17)22(26)9-8-18-16-25-21-7-5-4-6-19(18)21/h4-7,14-16,22,25H,8-13H2,1-3H3

Standard InChI Key:  DBUHXWMFOUQOQF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4514693

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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: 394.52

Molecular Weight (Monoisotopic): 394.2256

AlogP: 4.36

#Rotatable Bonds: 8

Polar Surface Area: 46.72

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.46

CX LogP: 4.21

CX LogD: 3.12

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.62

Np Likeness Score: -0.06

References

1. Zhang X, Dong G, Li H, Chen W, Li J, Feng C, Gu Z, Zhu F, Zhang R, Li M, Tang W, Liu H, Xu Y..  (2019)  Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.,  62  (11): [PMID:31099559] [10.1021/acs.jmedchem.9b00518]

Source

Source(1):

• Scientific Literature