Details of the Drug

General Information of Drug (ID: DMPI0YX)

Drug Name
A-304121
Synonyms A304121; A 304121
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 359.5
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H29N3O3
IUPAC Name
(2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]propan-1-one
Canonical SMILES
C[C@H](C(=O)N1CCN(CC1)CCCOC2=CC=C(C=C2)C(=O)C3CC3)N
InChI
InChI=1S/C20H29N3O3/c1-15(21)20(25)23-12-10-22(11-13-23)9-2-14-26-18-7-5-17(6-8-18)19(24)16-3-4-16/h5-8,15-16H,2-4,9-14,21H2,1H3/t15-/m1/s1
InChIKey
KPXVCGPCRXEDLT-OAHLLOKOSA-N
Cross-matching ID
PubChem CID
9906860
CAS Number
360551-71-9
TTD ID
D05BYD

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]
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
Histamine H3 receptor (H3R) DTT HRH3 3.62E-02 -0.09 -0.22
Molecular Expression Atlas (MEA) 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: 1258).
2 Pharmacological and behavioral properties of A-349821, a selective and potent human histamine H3 receptor antagonist. Biochem Pharmacol. 2004 Sep 1;68(5):933-45.