General Information of the Compound
Compound ID
CP0212963
Compound Name
(2R,6S,7R)-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol
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Synonyms
ER beta agonist (BPH), Lilly
Erteberel
LY-500307
Lead estrogen receptor beta agonists (benign prostatic hyperplasia),Eli Lilly
SERBA-1
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Structure
Formula
C18H18O3
Molecular Weight
282.339
Canonical SMILES
Oc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2[C@@H]2CCC[C@H]12
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InChI
InChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1
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InChIKey
XIESSJVMWNJCGZ-VKJFTORMSA-N
CAS
533884-09-2
Physicochemical Property
logP
4.1152
Rotatable Bonds
1
Heavy Atom Count
21
Polar Areas
49.69
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
21

"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: 10286159
SID: 15292074
ChEMBL ID
CHEMBL278703
DrugBank ID
DB07933
Clinical Information about the Compound
Drug 1 ( Erteberel )
Drug Name Erteberel
Company Eli Lilly & Co
Indication
Prostate hyperplasia
Phase 2
Target(s)
Estrogen receptor beta (ESR2)
Agonist