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

ID: ALA4476042

PubChem CID: 153048400

Max Phase: Preclinical

Molecular Formula: C27H30ClN7O3S2

Molecular Weight: 600.17

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H30ClN7O3S2/c1-29-24(36)20-5-3-4-6-22(20)32-23-21(28)17-30-26(33-23)31-19-9-7-18(8-10-19)25(37)34-11-13-35(14-12-34)27(39)40-16-15-38-2/h3-10,17H,11-16H2,1-2H3,(H,29,36)(H2,30,31,32,33)

Standard InChI Key:  VHBOBXDEBONQMT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   34.7258   -5.0741    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   43.2122   -3.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9204   -3.8223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   43.2111   -2.5975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   46.0430   -3.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.7513   -3.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 33  1  0
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 38 39  1  0
 39 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476042

   ---

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: 600.17

Molecular Weight (Monoisotopic): 599.1540

AlogP: 4.40

#Rotatable Bonds: 9

Polar Surface Area: 111.72

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.47

CX Basic pKa: 2.48

CX LogP: 5.51

CX LogD: 5.51

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: -1.71

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