General Information of the Compound
Compound ID
CP0145810
Compound Name
N-[(2S,3S,5R)-5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-8-methylnonan-2-yl]quinoxaline-2-carboxamide
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Synonyms
CP 481715
CP-481,715
CP-481715
CP481715
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Structure
Formula
C26H31FN4O4
Molecular Weight
482.556
Canonical SMILES
CC(C)(O)CC[C@H](C[C@H](O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O
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InChI
InChI=1S/C26H31FN4O4/c1-26(2,35)11-10-17(24(28)33)14-23(32)21(13-16-6-5-7-18(27)12-16)31-25(34)22-15-29-19-8-3-4-9-20(19)30-22/h3-9,12,15,17,21,23,32,35H,10-11,13-14H2,1-2H3,(H2,28,33)(H,31,34)/t17-,21+,23+/m1/s1
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InChIKey
YEQJVHQCUDMXFG-FHZYATBESA-N
Physicochemical Property
logP
2.5136
Rotatable Bonds
11
Heavy Atom Count
35
Polar Areas
138.43
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Complexity
35

"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: 5311123
SID: 14834859
ChEMBL ID
CHEMBL1628706
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: PT01070, C-C chemokine receptor type 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1 Homo sapiens (Human)  1
1
IC50 = 39 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 74 nM
Clinical Information about the Compound
Drug 1 ( CP-481,715 )
Drug Name CP-481,715