General Information of the Compound
Compound ID
CP0489796
Compound Name
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-thiophen-2-ylsulfonyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
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Structure
Formula
C27H31F2NO6S2
Molecular Weight
567.676
Canonical SMILES
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]1CN(C[C@@]21C(=O)CO)S(=O)(=O)c1cccs1
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InChI
InChI=1S/C27H31F2NO6S2/c1-24-6-5-16(32)9-19(24)20(28)10-18-17-8-15-12-30(38(35,36)23-4-3-7-37-23)14-26(15,22(34)13-31)25(17,2)11-21(33)27(18,24)29/h3-7,9,15,17-18,20-21,31,33H,8,10-14H2,1-2H3/t15-,17-,18-,20-,21-,24-,25-,26+,27-/m0/s1
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InChIKey
IRFPOMPYBFBVJF-PTRVROEJSA-N
Physicochemical Property
logP
2.8451
Rotatable Bonds
4
Heavy Atom Count
38
Polar Areas
111.98
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
38

"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: 58392816
ChEMBL ID
CHEMBL4203139
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 = 7.4 nM
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