Methyl 3-((4-(4-((5-chloro-4-((2-(methylcarbamoyl)phenyl)amino)pyrimidin-2-yl)amino)benzoyl)piperazine-1-carbonothioyl)thio)propanoate

ID: ALA4558022

PubChem CID: 155554762

Max Phase: Preclinical

Molecular Formula: C28H30ClN7O4S2

Molecular Weight: 628.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCN(C(=S)SCCC(=O)OC)CC3)cc2)ncc1Cl

Standard InChI:  InChI=1S/C28H30ClN7O4S2/c1-30-25(38)20-5-3-4-6-22(20)33-24-21(29)17-31-27(34-24)32-19-9-7-18(8-10-19)26(39)35-12-14-36(15-13-35)28(41)42-16-11-23(37)40-2/h3-10,17H,11-16H2,1-2H3,(H,30,38)(H2,31,32,33,34)

Standard InChI Key:  IFMLFCIKGPQUCD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.9049  -12.8003    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3913  -11.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9303  -11.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6375  -11.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2210  -10.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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 11 29  1  0
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  2 33  1  0
 26 34  1  0
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 39 40  1  0
 40 41  1  0
 39 42  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4558022

   ---

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: 628.18

Molecular Weight (Monoisotopic): 627.1489

AlogP: 4.32

#Rotatable Bonds: 9

Polar Surface Area: 128.79

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.47

CX Basic pKa: 2.48

CX LogP: 5.57

CX LogD: 5.57

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -1.50

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