Details of the Drug

General Information of Drug (ID: DMJRK9D)

Drug Name
1313212-89-3
Synonyms Ethyl N-[(4-Aminobenzyl)carbamoyl]glycinate; ethyl 2-(3-(4-aminobenzyl)ureido)acetate; SCHEMBL2044119; CHEMBL3647424; BDBM139995; 1313212-89-3; US8901295, F428
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 251.28
Logarithm of the Partition Coefficient (xlogp) 0.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H17N3O3
IUPAC Name
ethyl 2-[(4-aminophenyl)methylcarbamoylamino]acetate
Canonical SMILES
CCOC(=O)CNC(=O)NCC1=CC=C(C=C1)N
InChI
InChI=1S/C12H17N3O3/c1-2-18-11(16)8-15-12(17)14-7-9-3-5-10(13)6-4-9/h3-6H,2,7-8,13H2,1H3,(H2,14,15,17)
InChIKey
UCMPTJMHPJQEED-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
53259809
ChEBI ID
CHEMBL3647424
TTD ID
D0M2OY
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Rotamase D (PPID) TTNAFOU PPID_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Inhibitors of cyclophilins and uses thereof. US8901295.