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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:46905
CAS Number: 79-83-4
DrugBank ID: DB01783
TTD ID: D07SJT
INTEDE ID: DR2054

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]

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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]
Cytochrome P450 1B1 (CYP1B1)	OTYXFLSD	CP1B1_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]
Heme oxygenase 1 (HMOX1)	OTC1W6UX	HMOX1_HUMAN	Gene/Protein Processing	[3]
Interleukin-6 (IL6)	OTUOSCCU	IL6_HUMAN	Gene/Protein Processing	[3]
Interleukin-8 (CXCL8)	OTS7T5VH	IL8_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.