(S)-1-(2-(1H-Indol-3-yl)ethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-methanal

ID: ALA4520636

Chembl Id: CHEMBL4520636

PubChem CID: 139267731

Max Phase: Preclinical

Molecular Formula: C22H24N2O3

Molecular Weight: 364.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)[C@H](CCc1c[nH]c3ccccc13)N(C=O)CC2

Standard InChI:  InChI=1S/C22H24N2O3/c1-26-21-11-15-9-10-24(14-25)20(18(15)12-22(21)27-2)8-7-16-13-23-19-6-4-3-5-17(16)19/h3-6,11-14,20,23H,7-10H2,1-2H3/t20-/m0/s1

Standard InChI Key:  PIORUUQSJASDET-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA4520636

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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: 364.45

Molecular Weight (Monoisotopic): 364.1787

AlogP: 3.87

#Rotatable Bonds: 6

Polar Surface Area: 54.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: 0.47

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