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

ID: ALA4536368

Chembl Id: CHEMBL4536368

PubChem CID: 139399322

Max Phase: Preclinical

Molecular Formula: C25H28N2O3

Molecular Weight: 404.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OCC1CC1)[C@H](CCc1c[nH]c3ccccc13)N(C=O)CC2

Standard InChI:  InChI=1S/C25H28N2O3/c1-29-24-12-18-10-11-27(16-28)23(21(18)13-25(24)30-15-17-6-7-17)9-8-19-14-26-22-5-3-2-4-20(19)22/h2-5,12-14,16-17,23,26H,6-11,15H2,1H3/t23-/m0/s1

Standard InChI Key:  DMBZGHQUZZUZGW-QHCPKHFHSA-N

Alternative Forms

1. Parent:

   

   ALA4536368

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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: 404.51

Molecular Weight (Monoisotopic): 404.2100

AlogP: 4.65

#Rotatable Bonds: 8

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: 4.21

CX LogD: 4.21

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: 0.27

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