General Information of the Compound
Compound ID
CP0415891
Compound Name
4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylphenol
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Synonyms
126411-13-0
2-(3,5-Di-tert-butyl-4-hydroxyphenyl)ethylidene-1,1-diphosphonic acid tetraisopropyl ester
4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylphenol
AC1L423G
APB-231-A2
Apomine
DB12276
F-99085
JQ95208805
Phosphonic acid, (2-(3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)ethylidene)bis-, tetrakis(1-methylethyl)
SCHEMBL1648488
SK&F-99085
SKF 99085
SR 45023A
SR-45023A
SR-45023A (Apomine)
SR-9223i
UNII-JQ95208805
tetraisopropyl 2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethyl-1,1-biphosphonate
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Structure
Formula
C28H52O7P2
Molecular Weight
562.665
Canonical SMILES
CC(C)OP(=O)(OC(C)C)C(Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)P(=O)(OC(C)C)OC(C)C
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InChI
InChI=1S/C28H52O7P2/c1-18(2)32-36(30,33-19(3)4)25(37(31,34-20(5)6)35-21(7)8)17-22-15-23(27(9,10)11)26(29)24(16-22)28(12,13)14/h15-16,18-21,25,29H,17H2,1-14H3
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InChIKey
YLJOVCWVJCDPLN-UHFFFAOYSA-N
CAS
126411-13-0
Physicochemical Property
logP
8.942
Rotatable Bonds
12
Heavy Atom Count
37
Polar Areas
91.29
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
37

"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: 176405
SID: 12014463
ChEMBL ID
CHEMBL4639024
DrugBank ID
DB12276
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: PT02011, 3-hydroxy-3-methylglutaryl-coenzyme A reductase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 876 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Apomine )
Drug Name Apomine
Company Genzyme
Indication
Osteopetrosis
Phase 2
Target(s)
Farnesoid X-activated receptor (FXR)
 Target Info 
Agonist