Details of the Drug

General Information of Drug (ID: DMQ2ZTJ)

Drug Name

7-fluorochromone-2-carboxamide

Synonyms

CHEMBL214021; 7-fluorochromone-2-carboxamide; GTPL1303; SCHEMBL2669492; BDBM50197139; LS-193885; N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxo-4H-chromene-2-carboxamide; N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

424.4

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C23H21FN2O5
IUPAC Name: N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide
Canonical SMILES: C1CN(CCC1NC(=O)C2=CC(=O)C3=C(O2)C=C(C=C3)F)CC4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C23H21FN2O5/c24-15-2-3-17-18(27)11-22(31-20(17)10-15)23(28)25-16-5-7-26(8-6-16)12-14-1-4-19-21(9-14)30-13-29-19/h1-4,9-11,16H,5-8,12-13H2,(H,25,28)
InChIKey: FVFURMJFTAJXRH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11539096
TTD ID: D05UZY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Melanin-concentrating hormone receptor 1 (MCHR1)	TTX4RTB	MCHR1_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Melanin-concentrating hormone receptor 1 (MCHR1)	DTT	MCHR1	6.98E-01	-0.01	-0.04

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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: 1303).
2	Optimization of chromone-2-carboxamide melanin concentrating hormone receptor 1 antagonists: assessment of potency, efficacy, and cardiovascular safety. J Med Chem. 2006 Nov 2;49(22):6569-84.