Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2054)
Drug Name
Pantothenate
Synonyms
Pantothenic Acid [BAN]; pantothenate; pantothenic acid; vitamin B5; (+)-Pantothenic acid; (D)-(+)-Pantothenic acid; (D,+)-N(alpha-gamma-Dihydroxy-beta,beta-dimethylbutyryl)-beta-alanine; Chick antidermatitis factor; D-pantothenic acid; Kyselina pantothenova [Czech]; PANTOTHENOIC ACID; (R)-pantothenate; (R)-pantothenic acid; 79-83-4; BRN 1727064; D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine; EINECS 201-229-0; HSDB 1020; UNII-19F5HK2737; beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)-
Indication Lupus erythematosus [ICD11: 4A40] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 219.23 Topological Polar Surface Area 107
Heavy Atom Count 15 Rotatable Bond Count 6
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
6613
PubChem SID
4121 ; 583837 ; 841785 ; 7889709 ; 8154257 ; 14716256 ; 14773516 ; 14822639 ; 26744198 ; 29225567 ; 48416376 ; 49829566 ; 49829569 ; 50002245 ; 57323585 ; 75609955 ; 84975040 ; 84975053 ; 85165091 ; 92297883 ; 92309304 ; 93576338 ; 93576348 ; 96024426 ; 103590392 ; 104253655 ; 104312559 ; 118046184 ; 124757837 ; 124807065 ; 125164641 ; 126678159 ; 127955031 ; 131472801 ; 134222007 ; 134971687 ; 135692491 ; 137161661 ; 137242683 ; 142712126 ; 160965012 ; 162154391 ; 162846114 ; 163414897 ; 163849400 ; 163883308 ; 164809565 ; 172097051 ; 174007330 ; 175268433
ChEBI ID
CHEBI:46905
CAS Number
79-83-4
TTD Drug ID
D07SJT
Formula
C9H17NO5
Canonical SMILES
CC(C)(CO)C(C(=O)NCCC(=O)O)O
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
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Pantothenate kinase 3 (PANK3) DME0502 Km = 0.014 microM
PANK3_HUMAN
[2]
References
1 National Center for Advancing Translational Science-Inxight: drug (19F5HK2737)
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.

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