Details of the Drug

General Information of Drug (ID: DMYDR2N)

Drug Name
L-97-1 intravenous
Synonyms L-97-1; L-97-1 (intravenous, sepsis/pneumonic plague), Endacea; L-97-1 (oral, asthma/pneumonic plague/renal failure),Endacea
Indication
Disease Entry ICD 11 Status REF
Sepsis 1G40-1G41 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 518.6
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C29H38N6O3
IUPAC Name
3-[2-(4-aminophenyl)ethyl]-8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propylpurine-2,6-dione
Canonical SMILES
CCCN1C(=O)C2=C(N=C(N2CCN(CC)CCO)CC3=CC=CC=C3)N(C1=O)CCC4=CC=C(C=C4)N
InChI
InChI=1S/C29H38N6O3/c1-3-15-35-28(37)26-27(34(29(35)38)16-14-22-10-12-24(30)13-11-22)31-25(21-23-8-6-5-7-9-23)33(26)18-17-32(4-2)19-20-36/h5-13,36H,3-4,14-21,30H2,1-2H3
InChIKey
QVEHDKFBFDUCEZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11627742
CAS Number
770703-20-3
TTD ID
D07DTC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A1 receptor (ADORA1) TTK25J1 AA1R_HUMAN Modulator [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: 389).
2 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. (Target id: 18).