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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL66693
CHEMBL66693
Compound Name D-ALANINE
ChEMBL Synonyms D-Alanine
Max Phase 0
Trade Names
Molecular Formula C3H7NO2

Additional synonyms for CHEMBL66693 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H](N)C(=O)O
Standard InChI InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
Standard InChI Key QNAYBMKLOCPYGJ-UWTATZPHSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL66693

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
89.1 89.0477 -3.16 1 63.32 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.31 9.61 -.57 -3.08 0 6 0.36

Structural Alerts

There are 1 structural alerts for CHEMBL66693. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QNAYBMKLOCPYGJ-UWTATZPHSA-N
PubChem SID: 11113403 SID: 144204454 SID: 170465038 SID: 26751643
Wikipedia Alanine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL66693



BindingDB 50000109
Brenda 149163 93022 291 164
ChEBI 57416 15570
DrugBank DB01786
eMolecules 476062
EPA CompTox Dashboard DTXSID3045649
FDA SRS E3UDS4613U
Guide to Pharmacology 4678
Human Metabolome Database HMDB0001310
IBM Patent System 3AFCF105A0235C9ED53BA8B7D873D639
KEGG Ligand C00133
Mcule MCULE-9756365751 MCULE-3571488623
Metabolights MTBLC15570 MTBLC57416
MolPort MolPort-001-792-137
Nikkaji J9.190A
PDBe DAL
PubChem 71080 7311725
PubChem: Thomson Pharma 15146334
Recon ala_D
Rhea 57416
SureChEMBL SCHEMBL43623
ZINC ZINC000004658556

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