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

ID: ALA362813

Chembl Id: CHEMBL362813

PubChem CID: 44389824

Max Phase: Preclinical

Molecular Formula: C27H25ClN2

Molecular Weight: 412.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(N2CCc3ccccc3C2)cc(-c2ccc(Cl)cc2)c2c1CCCCC2

Standard InChI:  InChI=1S/C27H25ClN2/c28-22-12-10-20(11-13-22)25-16-27(26(17-29)24-9-3-1-2-8-23(24)25)30-15-14-19-6-4-5-7-21(19)18-30/h4-7,10-13,16H,1-3,8-9,14-15,18H2

Standard InChI Key:  ZFXRWFXHBANMGZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA362813

   1-(4-chlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]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: 412.96

Molecular Weight (Monoisotopic): 412.1706

AlogP: 6.71

#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: 7.85

CX LogD: 7.85

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -0.88

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