Details of the Drug

General Information of Drug (ID: DMDTYAF)

Drug Name
1-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea
Synonyms
CHEMBL430376; 1-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea; 117745-34-3; Urea, N-(5-chloro-2-hydroxy-4-nitrophenyl)-N'-phenyl-; ACMC-20mnej; AC1MXJKZ; SCHEMBL4241814; CTK0G0114; DTXSID10396461; MolPort-001-764-839; ZX-AT026392; ZINC3917497; BDBM50203018; AKOS024384929; MCULE-2402836101; ST51035461; 3-(5-chloro-2-hydroxy-4-nitrophenyl)-1-phenylurea
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) 307.69
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C13H10ClN3O4
IUPAC Name
1-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea
Canonical SMILES
C1=CC=C(C=C1)NC(=O)NC2=CC(=C(C=C2O)[N+](=O)[O-])Cl
InChI
InChI=1S/C13H10ClN3O4/c14-9-6-10(12(18)7-11(9)17(20)21)16-13(19)15-8-4-2-1-3-5-8/h1-7,18H,(H2,15,16,19)
InChIKey
ASMCVDDUQQZBFK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3791448
ChEBI ID
CHEMBL430376
CAS Number
117745-34-3
TTD ID
D05CCF
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
C-X-C chemokine receptor type 2 (CXCR2) TT30C9G CXCR2_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
C-X-C chemokine receptor type 2 (CXCR2) DTT CXCR2 8.82E-01 -0.23 -0.21
C-X-C chemokine receptor type 2 (CXCR2) DTT CXCR2 1.34E-01 0.21 0.19
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Comparison of N,N'-diarylsquaramides and N,N'-diarylureas as antagonists of the CXCR2 chemokine receptor. Bioorg Med Chem Lett. 2007 Mar 15;17(6):1713-7.