3-oxo-1,3-diphenylpropyl piperidine-1-carbodithioate

ID: ALA2017162

PubChem CID: 11696362

Max Phase: Preclinical

Molecular Formula: C21H23NOS2

Molecular Weight: 369.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CC(SC(=S)N1CCCCC1)c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C21H23NOS2/c23-19(17-10-4-1-5-11-17)16-20(18-12-6-2-7-13-18)25-21(24)22-14-8-3-9-15-22/h1-2,4-7,10-13,20H,3,8-9,14-16H2

Standard InChI Key:  VQSNAROJLAMYOE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -3.6354   -9.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341  -10.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9216   -9.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064   -9.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926   -9.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4969   -8.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051  -10.5360    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900  -10.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887  -11.7724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762  -10.5337    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023  -12.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029  -13.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896  -13.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740  -13.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716  -12.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
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  7  8  2  0
 10 17  1  0
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  7  9  1  0
 18 19  1  0
  4  5  1  0
 18 20  2  0
 19 21  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
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 19 25  1  0
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 23 24  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2017162

   (3-Oxo-1,3-diphenylpropyl) piperidine-1-carbodithioate

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: 369.56

Molecular Weight (Monoisotopic): 369.1221

AlogP: 5.50

#Rotatable Bonds: 5

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.58

CX LogD: 5.58

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.51

Np Likeness Score: -0.71

References

1. Bacharaju K, Jambula SR, Sivan S, Jyostnatangeda S, Manga V..  (2012)  Design, synthesis, molecular docking and biological evaluation of new dithiocarbamates substituted benzimidazole and chalcones as possible chemotherapeutic agents.,  22  (9): [PMID:22460028] [10.1016/j.bmcl.2012.03.018]

Source

Source(1):

• Scientific Literature