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

ID: ALA4514099

PubChem CID: 155539155

Max Phase: Preclinical

Molecular Formula: C31H38ClN9O2S2

Molecular Weight: 668.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCN(C(=S)SCCN4CCN(C)CC4)CC3)cc2)ncc1Cl

Standard InChI:  InChI=1S/C31H38ClN9O2S2/c1-33-28(42)24-5-3-4-6-26(24)36-27-25(32)21-34-30(37-27)35-23-9-7-22(8-10-23)29(43)40-15-17-41(18-16-40)31(44)45-20-19-39-13-11-38(2)12-14-39/h3-10,21H,11-20H2,1-2H3,(H,33,42)(H2,34,35,36,37)

Standard InChI Key:  KGHJJSWYKYIAGJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4514099

   ---

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: 668.29

Molecular Weight (Monoisotopic): 667.2278

AlogP: 4.00

#Rotatable Bonds: 9

Polar Surface Area: 108.97

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: 7.56

CX LogP: 5.42

CX LogD: 5.03

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.29

Np Likeness Score: -1.69

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