6,7-dimethoxy-2-((7-methoxy-2-(4-(trifluoromethyl)phenyl)benzofuran-4-yl)methyl)-1,2,3,4-tetrahydroisoquinoline

ID: ALA393783

PubChem CID: 11477503

Max Phase: Preclinical

Molecular Formula: C28H26F3NO4

Molecular Weight: 497.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4ccc(C(F)(F)F)cc4)cc13)CC2

Standard InChI:  InChI=1S/C28H26F3NO4/c1-33-23-9-6-19(15-32-11-10-18-12-25(34-2)26(35-3)13-20(18)16-32)22-14-24(36-27(22)23)17-4-7-21(8-5-17)28(29,30)31/h4-9,12-14H,10-11,15-16H2,1-3H3

Standard InChI Key:  QHCWHZAVIFKCHW-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA393783

   6,7-dimethoxy-2-[[7-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-4-yl]methyl]-3,4-dihydro-1H-isoquinoline

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: 497.51

Molecular Weight (Monoisotopic): 497.1814

AlogP: 6.70

#Rotatable Bonds: 6

Polar Surface Area: 44.07

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.63

CX LogP: 5.81

CX LogD: 5.38

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -0.46

References

1. Hagihara K, Kashima H, Iida K, Enokizono J, Uchida S, Nonaka H, Kurokawa M, Shimada J..  (2007)  Novel 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methylbenzofuran derivatives as selective alpha(2C)-adrenergic receptor antagonists.,  17  (6): [PMID:17257841] [10.1016/j.bmcl.2006.12.094]

Source

Source(1):

• Scientific Literature