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

ID: ALA2030069

Chembl Id: CHEMBL2030069

PubChem CID: 60168096

Max Phase: Preclinical

Molecular Formula: C28H26N2O

Molecular Weight: 406.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1cccc2ccccc12)N1Cc2ccccc2CC1CNCc1ccccc1

Standard InChI:  InChI=1S/C28H26N2O/c31-28(27-16-8-14-22-11-6-7-15-26(22)27)30-20-24-13-5-4-12-23(24)17-25(30)19-29-18-21-9-2-1-3-10-21/h1-16,25,29H,17-20H2

Standard InChI Key:  ZTTGXIOPBRMOBF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2030069

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

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: 406.53

Molecular Weight (Monoisotopic): 406.2045

AlogP: 5.20

#Rotatable Bonds: 5

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.89

CX LogP: 5.44

CX LogD: 3.95

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -0.78

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