Details of the Drug

General Information of Drug (ID: DMOPRQ7)

Drug Name
4-[3-(3-benzyloxy-pyridin-2-yl)-ureido]-benzamide
Synonyms CHEMBL201718; 4-[3-(3-benzyloxy-pyridin-2-yl)-ureido]-benzamide; BDBM50181477; 4-[(3-benzyloxy-2-pyridyl)carbamoylamino]benzamide; Benzamide, 4-[[[[3-(phenylmethoxy)-2-pyridinyl]amino]carbonyl]amino]-
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 362.4
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H18N4O3
IUPAC Name
4-[(3-phenylmethoxypyridin-2-yl)carbamoylamino]benzamide
Canonical SMILES
C1=CC=C(C=C1)COC2=C(N=CC=C2)NC(=O)NC3=CC=C(C=C3)C(=O)N
InChI
InChI=1S/C20H18N4O3/c21-18(25)15-8-10-16(11-9-15)23-20(26)24-19-17(7-4-12-22-19)27-13-14-5-2-1-3-6-14/h1-12H,13H2,(H2,21,25)(H2,22,23,24,26)
InChIKey
TWCYUPDQSZQMLM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11574097
ChEBI ID
CHEMBL201718
TTD ID
D0X5JR
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Rotamase A (PPIA) TTL2ADK PPIA_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Structure-based design, synthesis, and biological evaluation of novel inhibitors of human cyclophilin A. J Med Chem. 2006 Feb 9;49(3):900-10.