3-(3,4-Dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-[1,1'']binaphthalenyl-4-carbonitrile

ID: ALA181136

Chembl Id: CHEMBL181136

PubChem CID: 44389783

Max Phase: Preclinical

Molecular Formula: C30H26N2

Molecular Weight: 414.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(N2CCc3ccccc3C2)cc(-c2cccc3ccccc23)c2c1CCCC2

Standard InChI:  InChI=1S/C30H26N2/c31-19-29-27-14-6-5-13-26(27)28(25-15-7-11-22-9-3-4-12-24(22)25)18-30(29)32-17-16-21-8-1-2-10-23(21)20-32/h1-4,7-12,15,18H,5-6,13-14,16-17,20H2

Standard InChI Key:  BBUUANWYAHLYFP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA181136

   2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-naphthalen-1-yl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

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: 414.55

Molecular Weight (Monoisotopic): 414.2096

AlogP: 6.82

#Rotatable Bonds: 2

Polar Surface Area: 27.03

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.39

CX LogP: 7.79

CX LogD: 7.79

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -0.60

References

1. Sharon A, Pratap R, Tripathi B, Srivastava AK, Maulik PR, Ram VJ..  (2005)  Biaryls and heterobiaryls as alpha-glucosidase and protein tyrosine phosphatase inhibitors.,  15  (5): [PMID:15713383] [10.1016/j.bmcl.2005.01.036]

Source

Source(1):

• Scientific Literature