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3-(3,4-Dihydro-1H-isoquinolin-2-yl)-1-naphthalen-1-yl-9,10-dihydro-phenanthrene-4-carbonitrile

ID: ALA178080

Chembl Id: CHEMBL178080

PubChem CID: 44389865

Max Phase: Preclinical

Molecular Formula: C34H26N2

Molecular Weight: 462.60

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  N#Cc1c(N2CCc3ccccc3C2)cc(-c2cccc3ccccc23)c2c1-c1ccccc1CC2

Standard InChI:  InChI=1S/C34H26N2/c35-21-32-33(36-19-18-23-8-1-2-11-26(23)22-36)20-31(29-15-7-12-24-9-3-5-13-27(24)29)30-17-16-25-10-4-6-14-28(25)34(30)32/h1-15,20H,16-19,22H2

Standard InChI Key:  GDENISWGHPIUHK-UHFFFAOYSA-N

Associated Targets(Human)

GANAB Tchem Neutral alpha-glucosidase AB (90 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 462.60Molecular Weight (Monoisotopic): 462.2096AlogP: 7.71#Rotatable Bonds: 2
Polar Surface Area: 27.03Molecular Species: NEUTRALHBA: 2HBD: 0
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 0#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 1.65CX LogP: 8.55CX LogD: 8.55
Aromatic Rings: 5Heavy Atoms: 36QED Weighted: 0.27Np Likeness Score: -0.30

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