Details of the Drug

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]
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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

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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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)

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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).