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]
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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
CAS Number: 633698-99-4
TTD ID: D06BHG

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]

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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

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)

MEA Detail

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.