Details of the Drug

General Information of Drug (ID: DM1I8LU)

• Drug Name: Coenzyme A
• Synonyms: coenzyme A; CoASH; CoA-SH; Zeel; 85-61-0; Depot-Zeel; CoA; HSCoA; Coenzym A; Coenzyme ASH; co-enzyme-A; UNII-SAA04E81UX; HS-CoA; SAA04E81UX; CHEBI:15346; 3'-phosphoadenosine-(5')diphospho(4')pantatheine; Coenzyme A hydrate; co-A; Co-A-SH; Reduced CoA; 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 767.5
  Logarithm of the Partition Coefficient (xlogp); -5.8
  Rotatable Bond Count (rotbonds); 18
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 21
• Chemical Identifiers:
  Formula: C21H36N7O16P3S
  IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
  Canonical SMILES: CC(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)[C@H](C(=O)NCCC(=O)NCCS)O
  InChI: InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
  InChIKey: RGJOEKWQDUBAIZ-IBOSZNHHSA-N
• Cross-matching ID:
  PubChem CID: 87642
  ChEBI ID: CHEBI:15346
  CAS Number: 85-61-0
  DrugBank ID: DB01992
  TTD ID: D0W3NA
  VARIDT ID: DR00302

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Pantothenate kinase (Bact coaA)	TTSEOPJ	COAA_ECOLI	Inhibitor	[2]
Carnitine acyltransferase (CRAT)	TTC8M31	CACP_HUMAN	Inhibitor	[2]
HMG-CoA reductase (HMGCR)	TTPADOQ	HMDH_HUMAN	Inhibitor	[2]
Phosphopantetheine adenylyltransferase (PPAT)	TT4YO0Z	COASY_HUMAN	Inhibitor	[2]
Staphylococcus DHNA-CoA synthase (Stap-coc menB)	TT8HWCD	MENB_STAAC	Inhibitor	[2]

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
Graves disease carrier protein (SLC25A16)	DTNU9EW	GDC_HUMAN	Substrate	[3]
Mitochondrial coenzyme A transporter SLC25A42 (SLC25A42)	DTU4HKJ	S2542_HUMAN	Substrate	[4]
Peroxisomal membrane protein PMP34 (SLC25A17)	DTYR5U7	PM34_HUMAN	Substrate	[5]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
HMG-CoA reductase (HMGCR)	DTT	HMGCR	1.01E-05	0.65	1.53
Peroxisomal membrane protein PMP34 (SLC25A17)	DTP	PMP34	7.38E-02	-8.98E-02	-7.93E-01
Mitochondrial coenzyme A transporter SLC25A42 (SLC25A42)	DTP	SLC25A42	3.36E-02	-1.22E-01	-8.00E-01
Graves disease carrier protein (SLC25A16)	DTP	GDC	5.07E-03	2.87E-01	1.23E+00

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: 3044).
• [2] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
• [3] Biochemical characterization of a new mitochondrial transporter of dephosphocoenzyme A in Drosophila melanogaster. Biochim Biophys Acta Bioenerg. 2017 Feb;1858(2):137-146.
• [4] A novel member of solute carrier family 25 (SLC25A42) is a transporter of coenzyme A and adenosine 3',5'-diphosphate in human mitochondria. J Biol Chem. 2009 Jul 3;284(27):18152-9.
• [5] The human gene SLC25A17 encodes a peroxisomal transporter of coenzyme A, FAD and NAD+. Biochem J. 2012 Apr 1;443(1):241-7.