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

General Information of Drug (ID: DR2076)
Drug Name
BRN-0087671
Synonyms
Carnosine; Ignotine; Karnozin; Karnozzn; L-Carnosine; L-Carnosine, 98%; L-HISTIDINE, N-beta-ALANYL-; L-Histidine, N-.beta.-alanyl-; L-Histidine, beta-alanyl-; L-Ignotine; N-beta-alanyl-L-histidine; Nalpha-(beta-alanyl)-L-histidine; beta-Alanyl-L-histidine; (2S)-2-(3-aminopropanamido)-3-(1H-imidazol-4-yl)propanoic acid; (2S)-2-(3-aminopropanoylamino)-3-imidazol-4-ylpropanoic acid; 305-84-0; 8HO6PVN24W; BRN 0087671; CHEBI:15727; CQOVPNPJLQNMDC-ZETCQYMHSA-N; EINECS 206-169-9; MFCD00005207; N-2-M; NSC 524045; UNII-8HO6PVN24W
Indication Schizophrenia [ICD11: 6A20] Phase 2/3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 226.23 Topological Polar Surface Area 121
Heavy Atom Count 16 Rotatable Bond Count 6
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
439224
PubChem SID
3676 ; 3138777 ; 8143363 ; 10298255 ; 11113307 ; 11341645 ; 11361828 ; 11364072 ; 11366634 ; 11369196 ; 11372223 ; 11375363 ; 11377358 ; 11484264 ; 11487230 ; 11488270 ; 11491027 ; 11493487 ; 11494992 ; 11537748 ; 15121551 ; 15121552 ; 15196090 ; 15220561 ; 24893178 ; 26612130 ; 26679654 ; 26754272 ; 36883477 ; 47574407 ; 48095570 ; 49747061 ; 53837760 ; 74607942 ; 85165054 ; 87561884 ; 88835064 ; 92715522 ; 103529382 ; 104619952 ; 117531262 ; 118260670 ; 124558660 ; 124636547 ; 124883182 ; 126522966 ; 126608870 ; 126622085 ; 126623164 ; 126653762
ChEBI ID
CHEBI:15727
CAS Number
305-84-0
TTD Drug ID
D0M9BA
Formula
C9H14N4O3
Canonical SMILES
C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
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
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
N-Acetyl-L-carnosine DM006049
9903482
Oxidation - Demethylation 1 [3] , [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006513 BRN-0087671 N-Acetyl-L-carnosine Oxidation - Demethylation CARNMT1 [3], [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Carnosine N-methyltransferase (CARNMT1) DME0488 Homo sapiens
CARME_HUMAN
2.1.1.22
[2]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Carnosine N-methyltransferase (CARNMT1) DME0488 Km = 4.96 microM
CARME_HUMAN
[2]
References
1 ClinicalTrials.gov (NCT02686697) Carnosine and Cognitive Training in Schizophrenia.
2 UPF0586 protein C9orf41 homolog is anserine-producing methyltransferase. J Biol Chem. 2015 Jul 10;290(28):17190-205.
3 Frailty markers comprise blood metabolites involved in antioxidation, cognition, and mobility

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