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

ID: ALA178615

Chembl Id: CHEMBL178615

PubChem CID: 11271590

Max Phase: Preclinical

Molecular Formula: C33H24N2S

Molecular Weight: 480.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(N2CCc3ccccc3C2)cc(-c2cccc3ccccc23)c2c1-c1ccccc1SC2

Standard InChI:  InChI=1S/C33H24N2S/c34-19-29-31(35-17-16-22-8-1-2-10-24(22)20-35)18-28(26-14-7-11-23-9-3-4-12-25(23)26)30-21-36-32-15-6-5-13-27(32)33(29)30/h1-15,18H,16-17,20-21H2

Standard InChI Key:  GFABHJKPPVIZKC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA178615

   9-(3,4-dihydro-1H-isoquinolin-2-yl)-7-naphthalen-1-yl-6H-benzo[c]thiochromene-10-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: 480.64

Molecular Weight (Monoisotopic): 480.1660

AlogP: 8.21

#Rotatable Bonds: 2

Polar Surface Area: 27.03

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.13

CX LogP: 8.26

CX LogD: 8.26

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -0.66

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