General Information of the Compound
Compound ID
CP0633522
Compound Name
SID56320902
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Synonyms
(3alpha,5beta)-3-hydroxypregnan-20-one
128-20-1
3alpha,5beta-Epimeric pregnanolone
3alpha-Hydroxy-5beta-pregnan-20-one
3alpha-Hydroxy-5beta-tetrahydroprogesterone
5beta-Pregnan-3alpha-ol-20-one
Allopregnan-3 beta-ol-20-one
BXO86P3XXW
ELTANOLONE
Eltanolona
Eltanolona [INN-Spanish]
Eltanolone [INN]
Eltanolonum
Eltanolonum [INN-Latin]
NSC 82867
Pregnan-3alpha-ol-20-one
Pregnanolone
Pregnanolone II
Pregnanolone, (3alpha,5beta)-isomer
SKF 6455
UNII-BXO86P3XXW
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Structure
Formula
C21H34O2
Molecular Weight
318.501
Canonical SMILES
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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InChI
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1
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InChIKey
AURFZBICLPNKBZ-YZRLXODZSA-N
CAS
128-20-1
Physicochemical Property
logP
4.5952
Rotatable Bonds
1
Heavy Atom Count
23
Polar Areas
37.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
23

"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: 31402
SID: 14776929
ChEMBL ID
CHEMBL210952
DrugBank ID
DB12308
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: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 23109.3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( ELTANOLONE )
Drug Name ELTANOLONE
Indication
Premenstrual syndrome
Discontinued in Phase 3
Target(s)
GABA(A) receptor alpha-1 (GABRA1)
 Target Info 
Inhibitor
GABA(A) receptor beta-2 (GABRB2)
 Target Info 
Inhibitor