(E)-3-(4-(3-(4-methoxyphenyl)acryloyl)phenoxy)propyl-4-methylpiperazine-1-carbodithioate

ID: ALA4526204

PubChem CID: 155543983

Max Phase: Preclinical

Molecular Formula: C25H30N2O3S2

Molecular Weight: 470.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2ccc(OCCCSC(=S)N3CCN(C)CC3)cc2)cc1

Standard InChI:  InChI=1S/C25H30N2O3S2/c1-26-14-16-27(17-15-26)25(31)32-19-3-18-30-23-11-7-21(8-12-23)24(28)13-6-20-4-9-22(29-2)10-5-20/h4-13H,3,14-19H2,1-2H3/b13-6+

Standard InChI Key:  LYWQUGBTTUOVMO-AWNIVKPZSA-N

Molfile:  

 
     RDKit          2D

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   32.2009   -7.5351    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   30.0854   -8.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0822   -9.5777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7903   -9.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4526204

   ---

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: 470.66

Molecular Weight (Monoisotopic): 470.1698

AlogP: 4.63

#Rotatable Bonds: 9

Polar Surface Area: 42.01

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.68

CX LogP: 4.89

CX LogD: 4.81

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.23

Np Likeness Score: -0.76

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