Details of the Drug

General Information of Drug (ID: DME5PN3)

Drug Name
Satavaptan
Indication
Disease Entry ICD 11 Status REF
Acute and chronic heart failure BD1Z Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 643.8
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C33H45N3O8S
IUPAC Name
N-tert-butyl-4-[5'-ethoxy-4-(2-morpholin-4-ylethoxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]sulfonyl-3-methoxybenzamide
Canonical SMILES
CCOC1=CC2=C(C=C1)N(C(=O)C23CCC(CC3)OCCN4CCOCC4)S(=O)(=O)C5=C(C=C(C=C5)C(=O)NC(C)(C)C)OC
InChI
InChI=1S/C33H45N3O8S/c1-6-43-25-8-9-27-26(22-25)33(13-11-24(12-14-33)44-20-17-35-15-18-42-19-16-35)31(38)36(27)45(39,40)29-10-7-23(21-28(29)41-5)30(37)34-32(2,3)4/h7-10,21-22,24H,6,11-20H2,1-5H3,(H,34,37)
InChIKey
QKXJWFOKVQWEDZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
158348
CAS Number
185913-78-4
DrugBank ID
DB14923
TTD ID
D0L9NX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Vasopressin V2 receptor (V2R) TTK8R02 V2R_HUMAN Antagonist [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: 2199).
2 Post-translational import of protein into the endoplasmic reticulum of a trypanosome: an in vitro system for discovery of anti-trypanosomal chemical entities. Biochem J. 2009 Apr 15;419(2):507-17.