Drug Information
| Drug General Information | Top | |||
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| Drug ID |
D06XQX
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| Former ID |
DIB018102
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| Drug Name |
(S)-3-hydroxy-3-methylglutaryl-CoA
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| Synonyms |
hydroxymethylglutaryl-CoA; 3-Hydroxy-3-methylglutaryl-CoA ; 3-hydroxy-3-methylglutaryl-coenzyme A; HMG-CoA
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| Drug Type |
Small molecular drug
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| Indication | Discovery agent [ICD-11: N.A.] | Investigative | [1] | |
| Structure |
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Download2D MOL
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| Formula |
C27H44N7O20P3S
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| Canonical SMILES |
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O
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| InChI |
1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27+/m1/s1
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| InChIKey |
CABVTRNMFUVUDM-VRHQGPGLSA-N
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| CAS Number |
CAS 1553-55-5
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| PubChem Compound ID | ||||
| PubChem Substance ID |
3649, 584882, 830211, 837451, 8143338, 10299638, 36887936, 57404662, 74952005, 85747803, 93621806, 104633624, 121269965, 125003451, 127315830, 127315831, 127315832, 127315833, 127315834, 127315835, 127315836, 127315837, 127315838, 127315839, 127315840, 127315841, 127315842, 127315843, 127315844, 127315845, 127315846, 127315847, 127315848, 127315849, 127315850, 127315851, 127315852, 127315853, 127315854, 127335159, 127335160, 127335161, 127335162, 134452707, 135651558, 135653728, 137100878, 144223763, 144223765, 162222025
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| ChEBI ID |
CHEBI:15467
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| Target and Pathway | Top | |||
|---|---|---|---|---|
| Target(s) | Hydroxymethylglutaryl-CoA synthase 1 (HMGCS1) | Target Info | Inhibitor | [2] |
| References | Top | |||
|---|---|---|---|---|
| REF 1 | URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3040). | |||
| REF 2 | A visible wavelength spectrophotometric assay suitable for high-throughput screening of 3-hydroxy-3-methylglutaryl-CoA synthase. Anal Biochem. 2010 Jan 1;396(1):96-102. | |||
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