Details of the Drug

General Information of Drug (ID: DMKDP57)

Drug Name
Safotibant
Synonyms
UNII-02HU8HWP7U; 02HU8HWP7U; 633698-99-4; CHEMBL1254771; LF22-0542; LF-22-0542; Safotibant [INN]; Lf 22-0542; SCHEMBL1723565; DTXSID20212769; BDBM50326708; N-((4-(4,5-Dihydro-1H-imidazol-2-yl)phenyl)methyl)-2-(2-(((4-methoxy-2,6-dimethylphenyl)sulfonyl)methylamino)ethoxy)-N-methylacetamide; N-((4-(4,5-Dihydro-1H-imidazol-2-yl)phenyl]methyl)-2-(2-((4-methoxy-2,6-dimethylbenzenesulfonyl)(methyl)amino]ethoxy)-N-methylacetamide; Acetamide, N-((4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)methyl)-2-(2-(((4-meth
Indication
Disease Entry ICD 11 Status REF
Diabetic macular edema 9B71.02 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 502.6
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C25H34N4O5S
IUPAC Name
N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
Canonical SMILES
CC1=CC(=CC(=C1S(=O)(=O)N(C)CCOCC(=O)N(C)CC2=CC=C(C=C2)C3=NCCN3)C)OC
InChI
InChI=1S/C25H34N4O5S/c1-18-14-22(33-5)15-19(2)24(18)35(31,32)29(4)12-13-34-17-23(30)28(3)16-20-6-8-21(9-7-20)25-26-10-11-27-25/h6-9,14-15H,10-13,16-17H2,1-5H3,(H,26,27)
InChIKey
AMTQCENHQIDBHQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11953367
ChEBI ID
CHEMBL1254771
CAS Number
633698-99-4
TTD ID
D06BHG
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Diabetic macular edema
ICD Disease Classification 9B71.02
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 ClinicalTrials.gov (NCT01319487) Safety and Efficacy Study of Topical Administration of FOV2304 (High Dose or Low Dose) for the Treatment of Center-involving Clinically Significant Macular Edema Associated With Diabetic Retinopathy. U.S. National Institutes of Health.
2 The role of kinin receptors in cancer and therapeutic opportunities. Cancer Letters Volume 345, Issue 1, 1 April 2014, Pages 27-38.