General Information of the Compound
Compound ID
CP0145371
Compound Name
N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
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Synonyms
02HU8HWP7U
633698-99-4
Acetamide, N-((4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)methyl)-2-(2-(((4-meth
BDBM50326708
CHEMBL1254771
DTXSID20212769
LF-22-0542
LF22-0542
Lf 22-0542
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
SCHEMBL1723565
Safotibant
Safotibant [INN]
UNII-02HU8HWP7U
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Structure
Formula
C25H34N4O5S
Molecular Weight
502.637
Canonical SMILES
COc1cc(C)c(c(C)c1)S(=O)(=O)N(C)CCOCC(=O)N(C)Cc1ccc(cc1)C1=NCCN1
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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)
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InChIKey
AMTQCENHQIDBHQ-UHFFFAOYSA-N
CAS
633698-99-4
Physicochemical Property
logP
1.95754
Rotatable Bonds
11
Heavy Atom Count
35
Polar Areas
100.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
35

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 11953367
SID: 17394784
ChEMBL ID
CHEMBL1254771
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01032, B1 bradykinin receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  2
1
Ki = 0.3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 0.35 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Safotibant )
Drug Name Safotibant
Company Sanofi
Indication
Diabetic macular edema
Phase 2
Target(s)
B1 bradykinin receptor (BDKRB1)
 Target Info 
Modulator