US9206167, 9

ID: ALA3957163

PubChem CID: 24968723

Max Phase: Preclinical

Molecular Formula: C26H29N3OS

Molecular Weight: 431.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1ccc2ccccc2n1CCCCCN1CCN(c2cccc3sccc23)CC1

Standard InChI:  InChI=1S/C26H29N3OS/c30-26-12-11-21-7-2-3-8-23(21)29(26)15-5-1-4-14-27-16-18-28(19-17-27)24-9-6-10-25-22(24)13-20-31-25/h2-3,6-13,20H,1,4-5,14-19H2

Standard InChI Key:  QRSVODFJOPEHOT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    9.1127   -9.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4155  -10.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4231  -11.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1278  -12.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8238  -14.1966    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3328  -14.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7158  -12.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250  -11.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  4  5  1  0
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 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
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 29 30  2  0
 30 31  1  0
 31 23  1  0
 31 27  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3957163

   1-[5-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)pentyl]-1H-quinolin-2-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: 431.61

Molecular Weight (Monoisotopic): 431.2031

AlogP: 5.21

#Rotatable Bonds: 7

Polar Surface Area: 28.48

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.55

CX LogP: 5.12

CX LogD: 3.93

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.38

Np Likeness Score: -1.53

References

1.  (2015)  Piperazine-substituted benzothiophenes for treatment of mental disorders, 

Source

Source(1):

• BindingDB Database