Details of the Drug

General Information of Drug (ID: DM124K5)

Drug Name

A-317920

Synonyms

UNII-5P909HKP24; A 317920; A-317920; CHEMBL361355; 360551-59-3; 5P909HKP24; A317920; SCHEMBL7244823; GTPL1216; DTXSID00189622; BDBM50158601; N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide; Furan-2-carboxylic acid ((R)-2-{4-[3-(4-cyclopropanecarbonyl-phenoxy)-propyl]-piperazin-1-yl}-1-methyl-2-oxo-ethyl)-amide; N-(2-(4-(3-(4-(Cyclopropylcarbonyl)phenoxy)propyl)-1-piperazinyl)-1-methyl-2-oxoethyl)-2-furamide; 2-Furancarboxamide, N-((1R)-2-(4-(3-(4- (cyclopro

Indication

Disease Entry	ICD 11	Status	REF
Attention deficit hyperactivity disorder	6A05.Z	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

453.5

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C25H31N3O5
IUPAC Name: N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide
Canonical SMILES: C[C@H](C(=O)N1CCN(CC1)CCCOC2=CC=C(C=C2)C(=O)C3CC3)NC(=O)C4=CC=CO4
InChI: InChI=1S/C25H31N3O5/c1-18(26-24(30)22-4-2-16-33-22)25(31)28-14-12-27(13-15-28)11-3-17-32-21-9-7-20(8-10-21)23(29)19-5-6-19/h2,4,7-10,16,18-19H,3,5-6,11-15,17H2,1H3,(H,26,30)/t18-/m1/s1
InChIKey: RTRADBQSZJIRMT-GOSISDBHSA-N

Cross-matching ID

PubChem CID: 10389213
CAS Number: 360551-59-3
TTD ID: D0N3OH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histamine H3 receptor (H3R)	TT9JNIC	HRH3_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

Attention deficit hyperactivity disorder

ICD Disease Classification

6A05.Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Histamine H3 receptor (H3R)	DTT	HRH3	3.62E-02	-0.09	-0.22

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: 1216).
2	The histamine H3 receptor: from gene cloning to H3 receptor drugs. Nat Rev Drug Discov. 2005 Feb;4(2):107-20.