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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL463
CHEMBL463
Compound Name AMINOHIPPURIC ACID
ChEMBL Synonyms PARA-AMINOHIPPURIC ACID | PAHA | PARA-AMINOHIPPURATE SODIUM [INJECTION] | Aminohippuric acid | AMINOHIPPURATE SODIUM | P-AMINOHIPPURATE SODIUM
Max Phase 4 (Approved)
Trade Names AMINOHIPPURATE SODIUM
Molecular Formula C9H10N2O3

Additional synonyms for CHEMBL463 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ccc(cc1)C(=O)NCC(=O)O
Standard InChI InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H ...
Download InChI
Standard InChI Key HSMNQINEKMPTIC-UHFFFAOYSA-N

Sources

  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL463

Molecule Features

CHEMBL463 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Clinical Data

ClinicalTrials.gov AMINOHIPPURIC ACID
The Cochrane Collaboration AMINOHIPPURIC ACID

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL463. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL325 Histone deacetylase 1 Homo sapiens 0.978
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.908
CHEMBL1937 Histone deacetylase 2 Homo sapiens 0.863
CHEMBL281 Carbonic anhydrase IV Bos taurus 0.583
CHEMBL209 Trypsin I Homo sapiens 0.288
CHEMBL3991 Coagulation factor VII Homo sapiens 0.246
CHEMBL5697 Egl nine homolog 1 Homo sapiens 0.244
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.209



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL325 Histone deacetylase 1 Homo sapiens 0.982
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.864
CHEMBL1937 Histone deacetylase 2 Homo sapiens 0.747
CHEMBL5697 Egl nine homolog 1 Homo sapiens 0.579
CHEMBL209 Trypsin I Homo sapiens 0.500
CHEMBL1985 Glucagon receptor Homo sapiens 0.491
CHEMBL281 Carbonic anhydrase IV Bos taurus 0.455
CHEMBL204 Thrombin Homo sapiens 0.307
CHEMBL3991 Coagulation factor VII Homo sapiens 0.276
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.207

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
194.2 194.0691 -0.23 3 92.42 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.61 2.53 -.12 -3.69 1 14 0.58

Structural Alerts

There are 3 structural alerts for CHEMBL463. To view alerts please click here.

Compound Cross References

ATC V - VARIOUS
V04 - DIAGNOSTIC AGENTS
V04C - OTHER DIAGNOSTIC AGENTS
V04CH - Tests for renal function and ureteral injuries
V04CH30 - aminohippuric acid

ChemSpider ChemSpider:HSMNQINEKMPTIC-UHFFFAOYSA-N
DailyMed aminohippurate sodium
PubChem SID: 11112164 SID: 124882008 SID: 144203896 SID: 170465155 SID: 26748682 SID: 56463545
Wikipedia Aminohippuric_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL463



ACToR 61-78-9
Brenda 153376 51856 154359 43415
ChEBI 104011
DrugBank DB00345
DrugCentral 165
eMolecules 476859
EPA CompTox Dashboard DTXSID7022590
FDA SRS Y79XT83BJ9
Guide to Pharmacology 4810
Human Metabolome Database HMDB0001867
IBM Patent System 984C2F8258F08D1D99F503DA5F572CE0
LINCS LSM-5739
Mcule MCULE-9532170257
Metabolights MTBLC104011
Nikkaji J38.133K
NMRShiftDB 20033073
PharmGKB PA134711723
PubChem 2148
PubChem: Thomson Pharma 15322330
Selleck 4-aminohippuric-acid
SureChEMBL SCHEMBL196513
ZINC ZINC000000119344

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/HSMNQINEKMPTIC-UHFFFAOYSA-N spacer
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