3,4-Dihydro-2-[4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl]-6-(2-thienyl)isoquinolin-1(2H)-one

ID: ALA1771110

PubChem CID: 46893146

Max Phase: Preclinical

Molecular Formula: C28H33N3O2S

Molecular Weight: 475.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4cccs4)ccc3C2=O)CC1

Standard InChI:  InChI=1S/C28H33N3O2S/c1-33-26-8-3-2-7-25(26)30-18-16-29(17-19-30)13-4-5-14-31-15-12-22-21-23(27-9-6-20-34-27)10-11-24(22)28(31)32/h2-3,6-11,20-21H,4-5,12-19H2,1H3

Standard InChI Key:  AMJCGARHMZJBKQ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1771110

   3,4-Dihydro-2-[4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl]-6-(2-thienyl)isoquinolin-1(2H)-one

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: 475.66

Molecular Weight (Monoisotopic): 475.2293

AlogP: 5.02

#Rotatable Bonds: 8

Polar Surface Area: 36.02

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.87

CX LogP: 4.91

CX LogD: 4.31

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -1.28

References

1. Ortega R, Hübner H, Gmeiner P, Masaguer CF..  (2011)  Aromatic ring functionalization of benzolactam derivatives: new potent dopamine D3 receptor ligands.,  21  (9): [PMID:21273071] [10.1016/j.bmcl.2010.12.083]

Source

Source(1):

• Scientific Literature