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]
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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
CAS Number: 14348-16-4
TTD ID: D0WN7V

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.