(S)-7-(cyclopentyloxy)-6-methoxy-1-(2-(6-methyl-1H-indol-3-yl)ethyl)-3,4-dihydroisoquinoline-2(1H)-methanal

ID: ALA4457093

Chembl Id: CHEMBL4457093

PubChem CID: 139399443

Max Phase: Preclinical

Molecular Formula: C27H32N2O3

Molecular Weight: 432.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC1CCCC1)[C@H](CCc1c[nH]c3cc(C)ccc13)N(C=O)CC2

Standard InChI:  InChI=1S/C27H32N2O3/c1-18-7-9-22-20(16-28-24(22)13-18)8-10-25-23-15-27(32-21-5-3-4-6-21)26(31-2)14-19(23)11-12-29(25)17-30/h7,9,13-17,21,25,28H,3-6,8,10-12H2,1-2H3/t25-/m0/s1

Standard InChI Key:  SBUYEMKBQQTRQJ-VWLOTQADSA-N

Alternative Forms

1. Parent:

   

   ALA4457093

   ---

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: 432.56

Molecular Weight (Monoisotopic): 432.2413

AlogP: 5.49

#Rotatable Bonds: 7

Polar Surface Area: 54.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.30

CX LogD: 5.30

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: 0.42

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