General Information of the Compound
Compound ID
CP0055012
Compound Name
ONAPRISTONE
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Synonyms
(8S,11R,13R,14S,17S)-11-(4-dimethylaminophenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
96346-61-1
C29H39NO3
CCRIS 6530
Estra-4,9-dien-3-one, 11-(4-(dimethylamino)phenyl)-17-hydroxy-17-(3-hydroxypropyl)-, (11-beta,13-alpha,17-alpha)-
H6H7G23O3N
ONAPRISTONE
Onapristona
Onapristona [Spanish]
Onapristone
Onapristone (INN)
Onapristone [INN]
Onapristonum
Onapristonum [Latin]
UNII-H6H7G23O3N
ZK 299
ZK 98299
ZK-299
ZK-98299
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Structure
Formula
C29H39NO3
Molecular Weight
449.635
Canonical SMILES
CN(C)c1ccc(cc1)[C@H]1C[C@]2(C)[C@@H](CC[C@]2(O)CCCO)[C@@H]2CCC3=CC(=O)CCC3=C12
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InChI
InChI=1S/C29H39NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,4,7,10-16,18H2,1-3H3/t24-,25+,26-,28+,29+/m0/s1
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InChIKey
IEXUMDBQLIVNHZ-YOUGDJEHSA-N
CAS
96346-61-1
Physicochemical Property
logP
5.1557
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
60.77
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
33

"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: 5311505
SID: 12013541
ChEMBL ID
CHEMBL1908373
DrugBank ID
DB12637
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: PT01172, Progesterone receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1
 Cell Line Info 
Chlorocebus aethiops (Green monkey)  3
1
EC50 = 2.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 1.6 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 2.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000078 T-47D
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 3.3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 18 nM
Clinical Information about the Compound
Drug 1 ( ONAPRISTONE )
Drug Name ONAPRISTONE
Company Context Therapeutics
Indication
Breast cancer
Phase 2
Target(s)
Progesterone receptor (PGR)
 Target Info 
Modulator