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

ID: ALA4543264

Chembl Id: CHEMBL4543264

PubChem CID: 139399340

Max Phase: Preclinical

Molecular Formula: C23H26N2O3

Molecular Weight: 378.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1cc2c(cc1OC)CCN(C=O)[C@H]2CCc1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C23H26N2O3/c1-3-28-23-13-19-16(12-22(23)27-2)10-11-25(15-26)21(19)9-8-17-14-24-20-7-5-4-6-18(17)20/h4-7,12-15,21,24H,3,8-11H2,1-2H3/t21-/m0/s1

Standard InChI Key:  QHONGBGYYQWCAI-NRFANRHFSA-N

Alternative Forms

1. Parent:

   

   ALA4543264

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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: 378.47

Molecular Weight (Monoisotopic): 378.1943

AlogP: 4.26

#Rotatable Bonds: 7

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: 3.79

CX LogD: 3.79

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: 0.28

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