allyl 4-(4-((5-chloro-4-((2-(methylcarbamoyl)phenyl)amino)pyrimidin-2-yl)amino)benzoyl)piperazine-1-carbodithioate

ID: ALA4556839

PubChem CID: 155556743

Max Phase: Preclinical

Molecular Formula: C27H28ClN7O2S2

Molecular Weight: 582.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCSC(=S)N1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1

Standard InChI:  InChI=1S/C27H28ClN7O2S2/c1-3-16-39-27(38)35-14-12-34(13-15-35)25(37)18-8-10-19(11-9-18)31-26-30-17-21(28)23(33-26)32-22-7-5-4-6-20(22)24(36)29-2/h3-11,17H,1,12-16H2,2H3,(H,29,36)(H2,30,31,32,33)

Standard InChI Key:  DBRYPYAIGZIDIU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   21.1928   -4.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8962   -3.3285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6054   -3.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9473   -1.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0671   -4.9709    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   27.5535   -3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2617   -3.7191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.5524   -2.4943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   30.3843   -3.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  5  6  2  0
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  5  7  1  0
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  1  9  1  0
  9 10  1  0
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 12 13  2  0
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  8 16  2  0
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 23 28  1  0
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 11 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
  2 33  1  0
 26 34  1  0
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 35 37  1  0
 37 38  1  0
 38 39  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4556839

   ---

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: 582.16

Molecular Weight (Monoisotopic): 581.1434

AlogP: 4.94

#Rotatable Bonds: 8

Polar Surface Area: 102.49

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.47

CX Basic pKa: 2.48

CX LogP: 6.44

CX LogD: 6.44

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: -1.59

References

1. Su Y, Li R, Ning X, Lin Z, Zhao X, Zhou J, Liu J, Jin Y, Yin Y..  (2019)  Discovery of 2,4-diarylaminopyrimidine derivatives bearing dithiocarbamate moiety as novel FAK inhibitors with antitumor and anti-angiogenesis activities.,  177  [PMID:31129452] [10.1016/j.ejmech.2019.05.048]

Source

Source(1):

• Scientific Literature