4-(4-Chloro-phenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8,9,10-hexahydro-benzocyclooctene-1-carbonitrile

ID: ALA368911

Chembl Id: CHEMBL368911

PubChem CID: 44389842

Max Phase: Preclinical

Molecular Formula: C28H27ClN2

Molecular Weight: 426.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(N2CCc3ccccc3C2)cc(-c2ccc(Cl)cc2)c2c1CCCCCC2

Standard InChI:  InChI=1S/C28H27ClN2/c29-23-13-11-21(12-14-23)26-17-28(31-16-15-20-7-5-6-8-22(20)19-31)27(18-30)25-10-4-2-1-3-9-24(25)26/h5-8,11-14,17H,1-4,9-10,15-16,19H2

Standard InChI Key:  IPBLJHBABFMOBJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA368911

   1-(4-chlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8,9,10-hexahydrobenzo[8]annulene-4-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: 426.99

Molecular Weight (Monoisotopic): 426.1863

AlogP: 7.10

#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: 8.29

CX LogD: 8.29

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -0.85

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