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
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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).