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

ID: ALA4450526

Chembl Id: CHEMBL4450526

PubChem CID: 139399313

Max Phase: Preclinical

Molecular Formula: C27H34N2O3

Molecular Weight: 434.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)C(CCc1c[nH]c3ccccc13)N(CC1CCOCC1)CC2

Standard InChI:  InChI=1S/C27H34N2O3/c1-30-26-15-20-9-12-29(18-19-10-13-32-14-11-19)25(23(20)16-27(26)31-2)8-7-21-17-28-24-6-4-3-5-22(21)24/h3-6,15-17,19,25,28H,7-14,18H2,1-2H3

Standard InChI Key:  WBEFXEHFEBYZEJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4450526

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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: 434.58

Molecular Weight (Monoisotopic): 434.2569

AlogP: 5.14

#Rotatable Bonds: 7

Polar Surface Area: 46.72

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.65

CX LogP: 4.68

CX LogD: 2.45

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.56

Np Likeness Score: 0.01

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