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
UNII
NM39WU8OFM
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.