4-(4-Chloro-phenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-naphthalene-1-carbonitrile

ID: ALA362641

Chembl Id: CHEMBL362641

PubChem CID: 44389799

Max Phase: Preclinical

Molecular Formula: C26H23ClN2

Molecular Weight: 398.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(N2CCc3ccccc3C2)cc(-c2ccc(Cl)cc2)c2c1CCCC2

Standard InChI:  InChI=1S/C26H23ClN2/c27-21-11-9-19(10-12-21)24-15-26(25(16-28)23-8-4-3-7-22(23)24)29-14-13-18-5-1-2-6-20(18)17-29/h1-2,5-6,9-12,15H,3-4,7-8,13-14,17H2

Standard InChI Key:  HSMMZGKRKYEAGW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA362641

   4-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-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: 398.94

Molecular Weight (Monoisotopic): 398.1550

AlogP: 6.32

#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: 1.42

CX LogP: 7.41

CX LogD: 7.41

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -0.90

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