(E)-2-(4-(3-(3,4,5-trimethoxyphenyl)acryloyl)phenoxy)ethyl pyrrolidine-1-carbodithioate

ID: ALA4585563

PubChem CID: 155557926

Max Phase: Preclinical

Molecular Formula: C25H29NO5S2

Molecular Weight: 487.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/C(=O)c2ccc(OCCSC(=S)N3CCCC3)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C25H29NO5S2/c1-28-22-16-18(17-23(29-2)24(22)30-3)6-11-21(27)19-7-9-20(10-8-19)31-14-15-33-25(32)26-12-4-5-13-26/h6-11,16-17H,4-5,12-15H2,1-3H3/b11-6+

Standard InChI Key:  UAPXBSVFPFTIQZ-IZZDOVSWSA-N

Molfile:  

 
     RDKit          2D

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   16.9024  -19.7889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6051  -19.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.5159  -20.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5170  -21.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5113  -18.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 30  1  0
 30 31  1  0
  8 32  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4585563

   ---

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: 487.64

Molecular Weight (Monoisotopic): 487.1487

AlogP: 5.10

#Rotatable Bonds: 10

Polar Surface Area: 57.23

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.20

Np Likeness Score: -0.58

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