Details of the Drug

General Information of Drug (ID: DMFYCB4)

Drug Name
carnosine
Synonyms beta-alanyl-L-histidine; L-carnosine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 226.23
Logarithm of the Partition Coefficient (xlogp) -4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C9H14N4O3
IUPAC Name
(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
Canonical SMILES
C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN
InChI
InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
InChIKey
CQOVPNPJLQNMDC-ZETCQYMHSA-N
Cross-matching ID
PubChem CID
439224
ChEBI ID
CHEBI:15727
CAS Number
305-84-0
DrugBank ID
DB11695
TTD ID
D0M9BA
VARIDT ID
DR00645
INTEDE ID
DR2076

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Peptide transporter 1 (SLC15A1) DT9G7XN S15A1_HUMAN Substrate [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Carnosine N-methyltransferase (CARNMT1)
Main DME 		DECY3P8 CARME_HUMAN Substrate [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: 4559).
2 Transforming dietary peptides in promising lead compounds: the case of bioavailable carnosine analogs. Amino Acids. 2012 Jul;43(1):111-26.
3 UPF0586 protein C9orf41 homolog is anserine-producing methyltransferase. J Biol Chem. 2015 Jul 10;290(28):17190-205.