General Information of the Compound
Compound ID
CP0053816
Compound Name
N-carbamoyl-2-[(5S)-9-fluoro-2-[6-(2-hydroxypropan-2-yl)pyridin-3-yl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide
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Structure
Formula
C25H25FN4O4
Molecular Weight
464.497
Canonical SMILES
CC(C)(O)c1ccc(cn1)-c1ccc2[C@H](c3cccc(F)c3Oc2n1)C(C)(C)C(=O)NC(N)=O
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InChI
InChI=1S/C25H25FN4O4/c1-24(2,22(31)30-23(27)32)19-14-6-5-7-16(26)20(14)34-21-15(19)9-10-17(29-21)13-8-11-18(28-12-13)25(3,4)33/h5-12,19,33H,1-4H3,(H3,27,30,31,32)/t19-/m0/s1
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InChIKey
VKVZOFDGLCTSKW-IBGZPJMESA-N
Physicochemical Property
logP
3.9688
Rotatable Bonds
4
Heavy Atom Count
34
Polar Areas
127.43
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 118707985
ChEMBL ID
CHEMBL3315069
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: PT00967, Glucocorticoid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549 Homo sapiens (Human)  2
1
EC50 = 14.7 nM
   TI
   LI
   LO
   TS
2
EC50 = 21.9 nM
   TI
   LI
   LO
   TS
CL000017 HeLa Homo sapiens (Human)  1
1
EC50 = 107.4 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 199 nM
2 Ki = 4 nM