Details of the Drug

General Information of Drug (ID: DM74HGJ)

Drug Name
acetyl-L-carnitine
Synonyms
UNII-521T0J13MA; acetyl-d-carnitine; 521T0J13MA; (3S)-3-acetoxy-4-(trimethylammonio)butyrate; 1-Propanaminium, 2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, inner salt, (2S)-; 4398-79-2; O-acetylcarnitine; CAR(2:0); Acylcarnitine C2:0; O-acetyl-D-carnitine; AC1L2BM0; Acetylcarnitine, (R)-Isomer; SCHEMBL677128; C9H18NO4; GTPL4520; CHEBI:86045; DTXSID90196007; 1-Propanaminium, 2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, hydroxide, inner salt, (R)-; Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide, inner salt, acetate, L-
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): 0 Molecular Weight (mw) 203.24
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C9H17NO4
IUPAC Name
(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate
Canonical SMILES
CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChI
InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1
InChIKey
RDHQFKQIGNGIED-MRVPVSSYSA-N
Cross-matching ID
PubChem CID
7045767
ChEBI ID
CHEMBL57589
CAS Number
3040-38-8
TTD ID
D0A1TG
VARIDT ID
DR00150
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Organic cation/carnitine transporter 2 (SLC22A5) DT3HUVD S22A5_HUMAN Substrate [2]
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: 4520).
2 Na(+)-dependent carnitine transport by organic cation transporter (OCTN2): its pharmacological and toxicological relevance. J Pharmacol Exp Ther. 1999 Nov;291(2):778-84.