Details of the Drug

General Information of Drug (ID: DMFNZPY)

Drug Name

SSR-240612

Synonyms

N2-[3(R)-(1,3-Benzodioxol-5-yl)-3-(6-methoxynaphthalen-2-ylsulfonamido)propionyl]-4-[2(R),6(S)-dimethylpiperidin-1-ylmethyl]-N1-isopropyl-N1-methyl-D-phenylalaninamide hydrochloride

Indication

Disease Entry	ICD 11	Status	REF
Rheumatoid arthritis	FA20	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

793.4

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

14

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

9

Chemical Identifiers

Formula: C42H53ClN4O7S
IUPAC Name: (2R)-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide;hydrochloride
Canonical SMILES: C[C@@H]1CCC[C@@H](N1CC2=CC=C(C=C2)C[C@H](C(=O)N(C)C(C)C)NC(=O)C[C@H](C3=CC4=C(C=C3)OCO4)NS(=O)(=O)C5=CC6=C(C=C5)C=C(C=C6)OC)C.Cl
InChI: InChI=1S/C42H52N4O7S.ClH/c1-27(2)45(5)42(48)38(20-30-10-12-31(13-11-30)25-46-28(3)8-7-9-29(46)4)43-41(47)24-37(34-16-19-39-40(23-34)53-26-52-39)44-54(49,50)36-18-15-32-21-35(51-6)17-14-33(32)22-36;/h10-19,21-23,27-29,37-38,44H,7-9,20,24-26H2,1-6H3,(H,43,47);1H/t28-,29+,37-,38-;/m1./s1
InChIKey: GLHHFOSVBQQNAW-GDYXXZBVSA-N

Cross-matching ID

PubChem CID: 44235958
CAS Number: 464930-42-5
TTD ID: D03UVL

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Rheumatoid arthritis

ICD Disease Classification

FA20

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)

MEA Detail

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: 662).
2	The kinin B1 receptor antagonist SSR240612 reverses tactile and cold allodynia in an experimental rat model of insulin resistance. Br J Pharmacol. 2007 September; 152(2): 280-287.