Details of the Drug

General Information of Drug (ID: DMSWQED)

Drug Name
bag-1
Synonyms AK120413
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): 1 Molecular Weight (mw) 333.5
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C22H27N3
IUPAC Name
2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]pyridine
Canonical SMILES
CCC(C)(C)CC1=CN=C(N1)CCC2=CC=C(C=C2)C3=CC=CC=N3
InChI
InChI=1S/C22H27N3/c1-4-22(2,3)15-19-16-24-21(25-19)13-10-17-8-11-18(12-9-17)20-7-5-6-14-23-20/h5-9,11-12,14,16H,4,10,13,15H2,1-3H3,(H,24,25)
InChIKey
WVAKRQOMAINQPU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25025860
ChEBI ID
CHEMBL1091720
CAS Number
1021937-07-4
TTD ID
D02TPY
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bombesin receptor (BS) TTHYDUM NMBR_HUMAN ; GRPR_HUMAN ; BRS3_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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: 6188).
2 Regulation of energy homeostasis by bombesin receptor subtype-3: selective receptor agonists for the treatment of obesity. Cell Metab. 2010 Feb 3;11(2):101-12.