General Information of the Compound
Compound ID
CP0063905
Compound Name
2-Hydroxyestradol 2-methyl ether
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Synonyms
(17beta)-2-Methoxyestra-1,3,5(10)-triene-3,17-diol
(17beta)-2-methoxyestra-1(10),2,4-triene-3,17-diol
(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
1,3,5(10)-ESTRATRIEN-2,3,17-BETA-TRIOL 2-METHYL ETHER
1,3,5(10)-Estratriene-2,3,17-triol 2-methyl ether
2,3,17beta-Trihydroxy-1,3,5(10)-estratriene 2-methyl ether
2-Hydroxyestradiol 2-methyl ether
2-Hydroxyestradol 2-methyl ether
2-ME2, 2-Methoxyestradiol
2-Methoxyestra-1,3,5(10)-triene-3,17beta-diol
2-Methoxyestradiol
2-Methoxyestradiol-17beta
3,17beta-Dihydroxy-2-methoxy-1,3,5(10)-estratriene
ESM
M 6383
PMID26882240-Compound-23
Panzem
Panzem NCD
PulmoLAR
Steroid derivative 1
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Structure
Formula
C19H26O3
Molecular Weight
302.414
Canonical SMILES
COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O
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InChI
InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
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InChIKey
CQOQDQWUFQDJMK-SSTWWWIQSA-N
CAS
362-07-2
Physicochemical Property
logP
3.6178
Rotatable Bonds
1
Heavy Atom Count
22
Polar Areas
49.69
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
22

"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: 66414
SID: 12015344
ChEMBL ID
CHEMBL299613
DrugBank ID
DB02342
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: PT06109, Geminin
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480
 Cell Line Info 
Homo sapiens (Human)  3
1
Potency ~ 3264.3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Potency ~ 4610.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Potency ~ 6725.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
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 ~ 2592.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01065, Serine/threonine-protein kinase mTOR
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001056 MEF-1 [Mouse fibroblast]
 Cell Line Info 
Mus musculus (Mouse)  1
1
Potency = 5211.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 2-Methoxyestradiol )
Drug Name 2-Methoxyestradiol
Company EntreMed
Indication
Pulmonary arterial hypertension
Phase 2
Target(s)
Hypoxia-inducible factor 1 alpha (HIF-1A)
 Target Info 
Modulator
Drug 2 ( Steroid derivative 1 )
Drug Name Steroid derivative 1