General Information of the Compound
Compound ID
CP0394027
Compound Name
5-[1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]cyclopropyl]-3-[3-(trifluoromethyl)phenyl]imidazole-4-carbonitrile
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Structure
Formula
C23H19F4N7O2
Molecular Weight
501.444
Canonical SMILES
C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(CC2)c2ncn(c2C#N)-c2cccc(c2)C(F)(F)F)n1
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InChI
InChI=1S/C23H19F4N7O2/c1-13(24)17-11-36-21(35)34(17)18-5-8-29-20(31-18)32-22(6-7-22)19-16(10-28)33(12-30-19)15-4-2-3-14(9-15)23(25,26)27/h2-5,8-9,12-13,17H,6-7,11H2,1H3,(H,29,31,32)/t13-,17+/m0/s1
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InChIKey
JUHQPXIXNMQZRR-SUMWQHHRSA-N
Physicochemical Property
logP
4.33718
Rotatable Bonds
6
Heavy Atom Count
36
Polar Areas
108.96
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
36

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 155540545
ChEMBL ID
CHEMBL4483502
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080 Homo sapiens (Human)  1
1
IC50 = 55 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 85 nM