Details of the Drug

General Information of Drug (ID: DMRQ70X)

Drug Name
ACMC-1AKLT
Synonyms
Maybridge1_006885; PubChem8688; SCHEMBL307508; ZINC57916; 2H-1-Benzopyran-2-one, 7-hydroxy-4-(trifluoromethyl)-; 4-(Trifluoromethyl)umbelliferone; 4-(trifluoromethyl)umbeilliferone; 575-03-1; 7,4-Hfc; 7-Hydroxy-4-(trifluoromethyl)-2H-chromen-2-one; 7-Hydroxy-4-(trifluoromethyl)coumarin; 7-Hydroxy-4-trifluoromethyl-chromen-2-one; 7-Hydroxy-4-trifluoromethylcoumarin; 7-hydroxy-4-(trifluoromethyl)chromen-2-one; AC1NT9P6; AC1Q795W; CCKWMCUOHJAVOL-UHFFFAOYSA-N; CHEMBL104679; CTK5A6979; HMS561A21; MFCD00037578; TFMU
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 230.14
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C10H5F3O3
IUPAC Name
7-hydroxy-4-(trifluoromethyl)chromen-2-one
Canonical SMILES
C1=CC2=C(C=C1O)OC(=O)C=C2C(F)(F)F
InChI
InChI=1S/C10H5F3O3/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4,14H
InChIKey
CCKWMCUOHJAVOL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5375667
ChEBI ID
CHEMBL104679
CAS Number
575-03-1
INTEDE ID
DR1937
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
UDP-glucuronosyltransferase 1A1 (UGT1A1)
Main DME 		DEYGVN4 UD11_HUMAN Substrate [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cytochrome P450 2C19 (CYP2C19) OTFMJYYE CP2CJ_HUMAN Biotransformations [2]
UDP-glucuronosyltransferase 1-6 OTGTQ2C9 UD16_HUMAN Biotransformations [3]
UDP-glucuronosyltransferase 1A1 OTH1C8OJ UD11_HUMAN Biotransformations [3]
UDP-glucuronosyltransferase 1A10 OTOTZVEY UD110_HUMAN Biotransformations [4]
UDP-glucuronosyltransferase 1A7 OTY4JJ32 UD17_HUMAN Biotransformations [4]
UDP-glucuronosyltransferase 1A8 OTTMABBG UD18_HUMAN Biotransformations [4]
UDP-glucuronosyltransferase 1A9 OTPCHAFX UD19_HUMAN Biotransformations [3]
UDP-glucuronosyltransferase 2B15 OTABTFU2 UDB15_HUMAN Biotransformations [3]
UDP-glucuronosyltransferase 2B4 OTSZZP0B UD2B4_HUMAN Biotransformations [4]
UDP-glucuronosyltransferase 2B7 OT2Q71VQ UD2B7_HUMAN Biotransformations [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Functional characterization of human and cynomolgus monkey UDP-glucuronosyltransferase 1A1 enzymes. Life Sci. 2010 Aug 14;87(7-8):261-8.
2 Examination of purported probes of human CYP2B6. Pharmacogenetics. 1997 Jun;7(3):165-79.
3 Silybin inactivates cytochromes P450 3A4 and 2C9 and inhibits major hepatic glucuronosyltransferases. Drug Metab Dispos. 2004 Jun;32(6):587-94.
4 Phase II metabolism of betulin by rat and human UDP-glucuronosyltransferases and sulfotransferases. Chem Biol Interact. 2019 Apr 1;302:190-195. doi: 10.1016/j.cbi.2019.02.009. Epub 2019 Feb 15.