(E)-3-(4-(3-(4-chlorophenyl)acryloyl)phenoxy)propylpiperidine-1-carbodithioate

ID: ALA4549246

PubChem CID: 155550399

Max Phase: Preclinical

Molecular Formula: C24H26ClNO2S2

Molecular Weight: 460.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(Cl)cc1)c1ccc(OCCCSC(=S)N2CCCCC2)cc1

Standard InChI:  InChI=1S/C24H26ClNO2S2/c25-21-10-5-19(6-11-21)7-14-23(27)20-8-12-22(13-9-20)28-17-4-18-30-24(29)26-15-2-1-3-16-26/h5-14H,1-4,15-18H2/b14-7+

Standard InChI Key:  QWENHADYUHFDMO-VGOFMYFVSA-N

Molfile:  

 
     RDKit          2D

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   27.8670   -7.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5748   -6.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2825   -7.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5748   -5.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9902   -6.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6979   -7.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6956   -7.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4024   -8.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1111   -7.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1085   -7.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4011   -6.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1598   -6.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4526   -7.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4521   -7.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1648   -8.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8691   -7.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7450   -8.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0367   -7.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3295   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6213   -7.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9141   -8.3596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.2059   -7.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4987   -8.3615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2048   -7.1348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7943   -7.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0892   -8.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0861   -9.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7942   -9.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5054   -9.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8194   -8.3576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
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  1 12  2  0
 12 13  1  0
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 14 15  1  0
 15 16  2  0
 16  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 23 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  9 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4549246

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 460.06

Molecular Weight (Monoisotopic): 459.1093

AlogP: 6.51

#Rotatable Bonds: 8

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.65

CX LogD: 6.65

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.19

Np Likeness Score: -0.92

References

1. Fu DJ, Zhang SY, Liu YC, Zhang L, Liu JJ, Song J, Zhao RH, Li F, Sun HH, Liu HM, Zhang YB..  (2016)  Design, synthesis and antiproliferative activity studies of novel dithiocarbamate-chalcone derivates.,  26  (16): [PMID:27423479] [10.1016/j.bmcl.2016.07.012]

Source

Source(1):

• Scientific Literature