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

ID: ALA4443701

Chembl Id: CHEMBL4443701

PubChem CID: 139399398

Max Phase: Preclinical

Molecular Formula: C26H30N2O3

Molecular Weight: 418.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OCC1CC1)[C@H](CCc1c[nH]c3cc(C)ccc13)N(C=O)CC2

Standard InChI:  InChI=1S/C26H30N2O3/c1-17-3-7-21-20(14-27-23(21)11-17)6-8-24-22-13-26(31-15-18-4-5-18)25(30-2)12-19(22)9-10-28(24)16-29/h3,7,11-14,16,18,24,27H,4-6,8-10,15H2,1-2H3/t24-/m0/s1

Standard InChI Key:  ADOIAAOBUDGHPM-DEOSSOPVSA-N

Alternative Forms

1. Parent:

   

   ALA4443701

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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: 418.54

Molecular Weight (Monoisotopic): 418.2256

AlogP: 4.96

#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: 4.73

CX LogD: 4.73

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.53

Np Likeness Score: 0.16

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