Pyridin-3-ylmethyl 4-(4-((5-chloro-4-((2-(methylcarbamoyl)phenyl)amino)pyrimidin-2-yl)amino)benzoyl)piperazine-1-carbodithioate

ID: ALA4525498

PubChem CID: 155543157

Max Phase: Preclinical

Molecular Formula: C30H29ClN8O2S2

Molecular Weight: 633.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCN(C(=S)SCc4cccnc4)CC3)cc2)ncc1Cl

Standard InChI:  InChI=1S/C30H29ClN8O2S2/c1-32-27(40)23-6-2-3-7-25(23)36-26-24(31)18-34-29(37-26)35-22-10-8-21(9-11-22)28(41)38-13-15-39(16-14-38)30(42)43-19-20-5-4-12-33-17-20/h2-12,17-18H,13-16,19H2,1H3,(H,32,40)(H2,34,35,36,37)

Standard InChI Key:  ZNEWWRLRHOQSJO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4525498

   ---

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: 633.20

Molecular Weight (Monoisotopic): 632.1543

AlogP: 5.35

#Rotatable Bonds: 8

Polar Surface Area: 115.38

Molecular Species: NEUTRAL

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: 4.85

CX LogP: 6.22

CX LogD: 6.22

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.22

Np Likeness Score: -1.73

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