Details of the Drug

General Information of Drug (ID: DMXBRCI)

Drug Name
NSC-180246
Synonyms
Poriol; NSC180246; 14348-16-4; NSC-180246; MLS000876957; SMR000440646; 5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methyl-2,3-dihydro-4H-chromen-4-one; 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-chroman-4-one; 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-2,3-dihydrochromen-4-one; 6-methylnaringenin; NSC 180246; AC1L6Z6F; CHEMBL484640; cid_301798; MEGxp0_000360; ACon1_000765; BDBM50571; MolPort-001-740-534; HMS2269A20; LMPK12140301; 4',5,7-Trihydroxy-6-methylflavanone; NCGC00169381-01; BRD-A47074844-001-01-5
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) 286.28
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H14O5
IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-2,3-dihydrochromen-4-one
Canonical SMILES
CC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)O
InChI
InChI=1S/C16H14O5/c1-8-11(18)6-14-15(16(8)20)12(19)7-13(21-14)9-2-4-10(17)5-3-9/h2-6,13,17-18,20H,7H2,1H3
InChIKey
SLFZBNOERHGNMI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
301798
ChEBI ID
CHEMBL484640
CAS Number
14348-16-4
TTD ID
D0WN7V
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1) TTL53M6 MCL1_HUMAN Inhibitor [1]
Voltage-gated calcium channel alpha Cav2.2 (CACNA1B) TT4FDG6 CAC1B_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Voltage-gated calcium channel alpha Cav2.2 (CACNA1B) DTT CACNA1B 9.07E-01 7.11E-03 0.06
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2). Bioorg Med Chem Lett. 2010 Dec 15;20(24):7331-6.