Details of the Drug

General Information of Drug (ID: DMJ0A4Z)

Drug Name
4'-Phosphopantetheine
Synonyms
4'-phosphopantetheine; Phosphopantetheine; Psh-4'-P; Pantetheine-4'-phosphate; D-Pantetheine 4'-phosphate; UNII-NM39WU8OFM; 2226-71-3; NM39WU8OFM; O(4)-phosphono-D-pantethein; (2R)-2-Hydroxy-N-(3-((2-mercaptoethyl)amino)-3-oxopropyl)-3,3-dimethyl-4-(phosphonooxy)butanamide; PNS; N(3)-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide; P-PantSH; AC1L3GTE; SCHEMBL106050; CHEBI:4222; JDMUPRLRUUMCTL-VIFPVBQESA-N; AKOS027326509; DB03912; C01134; Butanamide, 2-hydroxy-N-(3-((2-mercaptoethyl)a
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 358.35
Logarithm of the Partition Coefficient (xlogp) -2.1
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C11H23N2O7PS
IUPAC Name
[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate
Canonical SMILES
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
InChI
InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1
InChIKey
JDMUPRLRUUMCTL-VIFPVBQESA-N
Cross-matching ID
PubChem CID
115254
ChEBI ID
CHEBI:4222
CAS Number
2226-71-3
DrugBank ID
DB03912
TTD ID
D09HSI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phosphopantetheine adenylyltransferase (PPAT) TT4YO0Z COASY_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.