naphthalen-1-yl(3-((4-propoxyphenoxy)methyl)-3,4-dihydroisoquinolin-2(1H)-yl)methanone

ID: ALA2030074

Chembl Id: CHEMBL2030074

PubChem CID: 60168098

Max Phase: Preclinical

Molecular Formula: C30H29NO3

Molecular Weight: 451.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCOc1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1

Standard InChI:  InChI=1S/C30H29NO3/c1-2-18-33-26-14-16-27(17-15-26)34-21-25-19-23-9-3-4-10-24(23)20-31(25)30(32)29-13-7-11-22-8-5-6-12-28(22)29/h3-17,25H,2,18-21H2,1H3

Standard InChI Key:  HOPZACRLEPBXCZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2030074

   naphthalen-1-yl-[3-[(4-propoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 451.57

Molecular Weight (Monoisotopic): 451.2147

AlogP: 6.27

#Rotatable Bonds: 7

Polar Surface Area: 38.77

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.45

CX LogD: 6.45

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -0.70

References

1. Noel R, Song X, Shin Y, Banerjee S, Kojetin D, Lin L, Ruiz CH, Cameron MD, Burris TP, Kamenecka TM..  (2012)  Synthesis and SAR of tetrahydroisoquinolines as Rev-erbα agonists.,  22  (11): [PMID:22560469] [10.1016/j.bmcl.2012.04.023]

2. Uriz-Huarte A,Date A,Ang H,Ali S,Brady HJM,Fuchter MJ.  (2020)  The transcriptional repressor REV-ERB as a novel target for disease.,  30  (17): [PMID:32738989] [10.1016/j.bmcl.2020.127395]

Source

Source(1):

• Scientific Literature