General Information of Drug (ID: DMN90R6)

Drug Name
NVP-SAA164
Synonyms Bradykinin B1 receptor antagonists (inflammatory pain); Bradykinin B1 receptor antagonists (inflammatory pain), Novartis
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 659.8
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C36H45N5O5S
IUPAC Name
[1-[4-(2,2-diphenylethylamino)-3-(morpholine-4-carbonyl)phenyl]sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
Canonical SMILES
CN1CCN(CC1)C(=O)C2CCN(CC2)S(=O)(=O)C3=CC(=C(C=C3)NCC(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)N6CCOCC6
InChI
InChI=1S/C36H45N5O5S/c1-38-18-20-39(21-19-38)35(42)30-14-16-41(17-15-30)47(44,45)31-12-13-34(32(26-31)36(43)40-22-24-46-25-23-40)37-27-33(28-8-4-2-5-9-28)29-10-6-3-7-11-29/h2-13,26,30,33,37H,14-25,27H2,1H3
InChIKey
VODUCDWVPSEMSZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9831083
TTD ID
D04KFR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
B1 bradykinin receptor (BDKRB1) TTG5QIA BKRB1_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 Pain
ICD Disease Classification MG30-MG3Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
B1 bradykinin receptor (BDKRB1) DTT BDKRB1 2.86E-01 0.54 0.35
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: 659).
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. (Ligand id: 659).