General Information of the Compound
Compound ID
CP0145729
Compound Name
2-methyl-2-[(5S)-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
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Structure
Formula
C29H27N5O4S
Molecular Weight
541.633
Canonical SMILES
CC(C)([C@H]1c2ccccc2Oc2nc(ccc12)-c1ccc(cc1)C(=O)N1CCOCC1)C(=O)Nc1nncs1
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InChI
InChI=1S/C29H27N5O4S/c1-29(2,27(36)32-28-33-30-17-39-28)24-20-5-3-4-6-23(20)38-25-21(24)11-12-22(31-25)18-7-9-19(10-8-18)26(35)34-13-15-37-16-14-34/h3-12,17,24H,13-16H2,1-2H3,(H,32,33,36)/t24-/m0/s1
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InChIKey
MEZPKAWPZYIBGY-DEOSSOPVSA-N
Physicochemical Property
logP
4.975
Rotatable Bonds
5
Heavy Atom Count
39
Polar Areas
106.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
39

"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: 56594268
SID: 134226040
ChEMBL ID
CHEMBL1911278
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 = 6.3 nM
   TI
   LI
   LO
   TS
2
EC50 = 12.4 nM
   TI
   LI
   LO
   TS
CL000017 HeLa Homo sapiens (Human)  2
1
EC50 = 28.6 nM
   TI
   LI
   LO
   TS
2
EC50 = 39.2 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 2.6 nM