Details of the Drug

General Information of Drug (ID: DMPLV3A)

Drug Name
2-(2-(2-chlorophenylamino)phenyl)acetic acid
Synonyms
CHEMBL77823; 488862-17-5; 2-(2-(2-chlorophenylamino)phenyl)acetic acid; SCHEMBL6243911; CTK1D1110; DTXSID00548437; RXRLPBIKRNGLJD-UHFFFAOYSA-N; ZINC26400000; BDBM50295275; AKOS030583290; [2-(2-Chloroanilino)phenyl]acetic acid; 2-(2-Chlorophenylamino)benzeneacetic acid; 2-[(2-chlorophenyl)amino]phenylacetic acid; Benzeneacetic acid, 2-[(chlorophenyl)amino]-; [2-(2-Chloro-phenylamino)-phenyl]-acetic acid
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) 261.7
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H12ClNO2
IUPAC Name
2-[2-(2-chloroanilino)phenyl]acetic acid
Canonical SMILES
C1=CC=C(C(=C1)CC(=O)O)NC2=CC=CC=C2Cl
InChI
InChI=1S/C14H12ClNO2/c15-11-6-2-4-8-13(11)16-12-7-3-1-5-10(12)9-14(17)18/h1-8,16H,9H2,(H,17,18)
InChIKey
RXRLPBIKRNGLJD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
13752584
ChEBI ID
CHEMBL77823
CAS Number
488862-17-5
TTD ID
D08GOT
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Interleukin-8 (IL8) TTCTE1G IL8_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Interleukin-8 (IL8) DTT CXCL8 9.05E-17 2.09 3.08
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Structure-Activity Relationship of novel phenylacetic CXCR1 inhibitors. Bioorg Med Chem Lett. 2009 Aug 1;19(15):4026-30.