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

ID: ALA4559783

PubChem CID: 155557866

Max Phase: Preclinical

Molecular Formula: C31H37ClN8O2S2

Molecular Weight: 653.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCN(C(=S)SCCN4CCCCC4)CC3)cc2)ncc1Cl

Standard InChI:  InChI=1S/C31H37ClN8O2S2/c1-33-28(41)24-7-3-4-8-26(24)36-27-25(32)21-34-30(37-27)35-23-11-9-22(10-12-23)29(42)39-15-17-40(18-16-39)31(43)44-20-19-38-13-5-2-6-14-38/h3-4,7-12,21H,2,5-6,13-20H2,1H3,(H,33,41)(H2,34,35,36,37)

Standard InChI Key:  DBZXJKBZMWSTGM-UHFFFAOYSA-N

Molfile:  

 
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 43 44  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4559783

   ---

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: 653.28

Molecular Weight (Monoisotopic): 652.2169

AlogP: 5.24

#Rotatable Bonds: 9

Polar Surface Area: 105.73

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.47

CX Basic pKa: 8.64

CX LogP: 6.43

CX LogD: 5.16

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.27

Np Likeness Score: -1.67

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