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

Topological Polar Surface Area (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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.
2	NME DIGEST. Drug News & Perspect 2002, 15(8):519, ISSN 0214-0934.
3	DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.