Details of the Drug

General Information of Drug (ID: DM6B9HP)

Drug Name
Apomine
Synonyms
Apomine; SR-45023A; UNII-JQ95208805; JQ95208805; SR-9223i; SR 45023A; APB-231-A2; SKF 99085; F-99085; 126411-13-0; SCHEMBL1648488; AC1L423G; DB12276; 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylphenol; tetraisopropyl 2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethyl-1,1-biphosphonate; Phosphonic acid, (2-(3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)ethylidene)bis-, tetrakis(1-methylethyl); SK&F-99085; 2-(3,5-Di-tert-butyl-4-hydroxyphenyl)ethylidene-1,1-diphosphonic acid tetraisopropyl ester; SR-45023A (Apomine)
Indication
Disease Entry ICD 11 Status REF
Osteopetrosis LD24.10 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 562.7
Logarithm of the Partition Coefficient (xlogp) 7
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C28H52O7P2
IUPAC Name
4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylphenol
Canonical SMILES
CC(C)OP(=O)(C(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OC(C)C)OC(C)C)OC(C)C
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
InChIKey
YLJOVCWVJCDPLN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
176405
ChEBI ID
CHEMBL4639024
CAS Number
126411-13-0
UNII
JQ95208805
DrugBank ID
DB12276
TTD ID
D00HTO
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Farnesoid X-activated receptor (FXR) TTS4UGC NR1H4_HUMAN Agonist [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Osteopetrosis
ICD Disease Classification LD24.10
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Farnesoid X-activated receptor (FXR) DTT NR1H4 5.72E-01 0.39 1.68
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 A phase II open-label trial of apomine (SR-45023A) in patients with refractory melanoma. Invest New Drugs. 2006 Jan;24(1):89-94.
2 The nuclear receptors FXR and LXRalpha: potential targets for the development of drugs affecting lipid metabolism and neoplastic diseases. Curr Pharm Des. 2001 Mar;7(4):231-59.