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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201774
CHEMBL1201774
Compound Name SAPROPTERIN
ChEMBL Synonyms T1401 (BIOMARIN) | SAPROPTERIN | DAPROTERIN | Kuvan | SAPROPTERIN DIHYDROCHLORIDE | SUN-0588 (SHIRATORI)
Max Phase 4 (Approved)
Trade Names Kuvan
Molecular Formula C9H15N5O3

Additional synonyms for CHEMBL1201774 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)nc(O)c2N1
Standard InChI InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10 ...
Download InChI
Standard InChI Key FNKQXYHWGSIFBK-RPDRRWSUSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1201774

Molecule Features

CHEMBL1201774 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:Y Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Phenylalanine-4-hydroxylase activator Phenylalanine-4-hydroxylase DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
CORONARY ARTERY DISEASED003324EFO:0000378CORONARY ARTERY DISEASE2ClinicalTrials
PHENYLKETONURIASD010661Orphanet:238583HYPERPHENYLALANINEMIA4DailyMed
AUTISTIC DISORDERD001321EFO:0003758AUTISM2ClinicalTrials
ClinicalTrials
ANEMIA, SICKLE CELLD000755Orphanet:232SICKLE CELL ANEMIA2ClinicalTrials
HYPERTENSION, PULMONARYD006976EFO:0001361PULMONARY HYPERTENSION1ClinicalTrials
INTERMITTENT CLAUDICATIOND007383EFO:0003876INTERMITTENT VASCULAR CLAUDICATION2ClinicalTrials
PHENYLKETONURIASD010661Orphanet:716PHENYLKETONURIA4ClinicalTrials
ClinicalTrials
DailyMed

Clinical Data

ClinicalTrials.gov SAPROPTERIN
The Cochrane Collaboration SAPROPTERIN

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 CHEMBL1201774. 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
CHEMBL3972 GAR transformylase Homo sapiens 0.996
CHEMBL2935 Purine nucleoside phosphorylase Bos taurus 0.909

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3972 GAR transformylase Homo sapiens 0.999
CHEMBL2935 Purine nucleoside phosphorylase Bos taurus 0.938
CHEMBL6137 Thymidylate synthase Escherichia coli 0.220

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
241.3 241.1175 -0.55 2 136.55 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 6 1 8 7 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 11.4 .03 -2.39 1 17 0.41

Structural Alerts

There are 1 structural alerts for CHEMBL1201774. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A16 - OTHER ALIMENTARY TRACT AND METABOLISM PRODUCTS
A16A - OTHER ALIMENTARY TRACT AND METABOLISM PRODUCTS
A16AX - Various alimentary tract and metabolism products
A16AX07 - sapropterin

ChemSpider ChemSpider:FNKQXYHWGSIFBK-RPDRRWSUSA-N
DailyMed sapropterin dihydrochloride
Wikipedia Tetrahydrobiopterin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201774



ACToR 62989-33-7
BindingDB 50373697
Brenda 32467 153356 954 16679 2684 46087 1371 36180 153573 49868 252 49513 7070 10690 38809 8426
ChEBI 59560
DrugBank DB00360
DrugCentral 2612
eMolecules 31240471
EPA CompTox Dashboard DTXSID1041138
FDA SRS EGX657432I
Guide to Pharmacology 5276
Human Metabolome Database HMDB0059658
IBM Patent System 0CB5DB266F32C9B6040BCC7C6A0C9A30
KEGG Ligand C00272
Metabolights MTBLC59560
Nikkaji J463.663E
PDBe H4B
PubChem 44257
PubChem: Thomson Pharma 26738584 16725801 15196443 14847463
Rhea 59560
SureChEMBL SCHEMBL258544
ZINC ZINC000013585233

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