Details of the Drug

General Information of Drug (ID: DMH65Q8)

Drug Name
acetyl CoA
Synonyms acetyl coenzyme A; S-acetyl coenzyme A; acetylCoA; acetyl-CoA
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 809.6
Logarithm of the Partition Coefficient (xlogp) -5.6
Rotatable Bond Count (rotbonds) 20
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 22
Chemical Identifiers
Formula
C23H38N7O17P3S
IUPAC Name
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate
Canonical SMILES
CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKey
ZSLZBFCDCINBPY-ZSJPKINUSA-N
Cross-matching ID
PubChem CID
444493
ChEBI ID
CHEBI:15351
CAS Number
72-89-9
TTD ID
D01AWE
INTEDE ID
DR2037

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cysteinyl-conjugate N-acetyltransferase (NAT8)
Main DME 		DEA742Z NAT8_HUMAN Substrate [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Amyloid-beta precursor protein (APP) OTKFD7R4 A4_HUMAN Protein Interaction/Cellular Processes [3]
Arylamine N-acetyltransferase 1 (NAT1) OTCCNQ3H ARY1_HUMAN Protein Interaction/Cellular Processes [4]
Chimeric ERCC6-PGBD3 protein (ERCC6) OT2QZKSF ERPG3_HUMAN Regulation of Drug Effects [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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: 3038).
2 Molecular identification of NAT8 as the enzyme that acetylates cysteine S-conjugates to mercapturic acids. J Biol Chem. 2010 Jun 11;285(24):18888-98.
3 High-energy compounds promote physiological processing of Alzheimer's amyloid- precursor protein and boost cell survival in culture. J Neurochem. 2012 Nov;123(4):525-31. doi: 10.1111/j.1471-4159.2012.07923.x. Epub 2012 Sep 21.
4 Cyanamide-mediated inhibition of N-acetyltransferase 1. Toxicology. 2012 Dec 8;302(1):1-10.
5 A high-fat diet and NAD(+) activate Sirt1 to rescue premature aging in cockayne syndrome. Cell Metab. 2014 Nov 4;20(5):840-855. doi: 10.1016/j.cmet.2014.10.005. Epub 2014 Nov 4.