Details of the Drug

General Information of Drug (ID: DM091H2)

Drug Name
Pantothenic acid
Synonyms
D-pantothenic acid; pantothenic acid; vitamin B5; 79-83-4; pantothenate; Chick antidermatitis factor; (+)-Pantothenic acid; PANTOTHENOIC ACID; (R)-pantothenate; (D)-(+)-Pantothenic acid; Kyselina pantothenova [Czech]; HSDB 1020; Pantothenic Acid [BAN]; D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine; BRN 1727064; UNII-19F5HK2737; (R)-pantothenic acid; beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)-; EINECS 201-229-0; (D,+)-N(alpha-gamma-Dihydroxy-beta,beta-dimethylbutyryl)-beta-alanine
Indication
Disease Entry ICD 11 Status REF
Vitamin deficiency 5B55-5B71 Approved [1]
Affected Organisms
Humans and other mammals
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 219.23
Logarithm of the Partition Coefficient (xlogp) -1.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C9H17NO5
IUPAC Name
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
Canonical SMILES
CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
InChI
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
InChIKey
GHOKWGTUZJEAQD-ZETCQYMHSA-N
Cross-matching ID
PubChem CID
6613
ChEBI ID
CHEMBL46905
CAS Number
79-83-4
UNII
19F5HK2737
DrugBank ID
DB01783
TTD ID
D07SJT
INTEDE ID
DR2054
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Pantothenate kinase 3 (PANK3)
Main DME 		DENRZXT PANK3_HUMAN Substrate [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Alpha-(1,3)-fucosyltransferase 7 (FUT7) OTJF6BSN FUT7_HUMAN Gene/Protein Processing [3]
DNA-binding protein inhibitor ID-1 (ID1) OTKGNZN5 ID1_HUMAN Gene/Protein Processing [3]
DNA-binding protein inhibitor ID-3 (ID3) OTUULW5Z ID3_HUMAN Gene/Protein Processing [3]
E3 ubiquitin-protein ligase MARCHF2 (MARCHF2) OTADQ0OA MARH2_HUMAN Gene/Protein Processing [3]
E3 ubiquitin-protein ligase NHLRC1 (NHLRC1) OTRQ0A4W NHLC1_HUMAN Gene/Protein Processing [3]
Heat shock protein beta-7 (HSPB7) OTLATAOV HSPB7_HUMAN Gene/Protein Processing [3]
Interleukin-8 (CXCL8) OTS7T5VH IL8_HUMAN Gene/Protein Processing [3]
Keratin-associated protein 10-3 (KRTAP10-3) OTR5869N KR103_HUMAN Gene/Protein Processing [3]
Mitochondrial transcription rescue factor 1 (MTRES1) OTFBETRU MRES1_HUMAN Gene/Protein Processing [3]
Neuronal regeneration-related protein (NREP) OT2AZPKK NREP_HUMAN Gene/Protein Processing [3]
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: 4668).
2 Modulation of pantothenate kinase 3 activity by small molecules that interact with the substrate/allosteric regulatory domain. Chem Biol. 2010 Aug 27;17(8):892-902.
3 Calcium pantothenate modulates gene expression in proliferating human dermal fibroblasts. Exp Dermatol. 2009 Nov;18(11):969-78. doi: 10.1111/j.1600-0625.2009.00884.x. Epub 2009 Apr 8.