Details of the Drug

General Information of Drug (ID: DMUPCA6)

Drug Name
s-allylglycine
Synonyms
L-Allylglycine; 16338-48-0; (S)-2-aminopent-4-enoic acid; H-Gly(Ally)-OH; (2S)-2-aminopent-4-enoic acid; (S)-(-)-2-Amino-4-pentenoic acid; (S)-2-Amino-4-pentenoic acid; L-alpha-Allyl-Gly; L-2-Amino-4-pentenoic acid; (S)-2-Amino-4- Pentenoic Acid; (S)-ALLYLGLYCINE; 3-VINYL-L-ALANINE; 4-Pentenoic acid, 2-amino-, (2S)-; (2S)-2-amino-4-pentenoic acid; (S)-2-Amino-pent-4-enoic acid; MFCD00002627; s-allylglycine; D-Allylglycine hydrochloride; (-)-Allylglycine; H-Gly(allyl)-OH; (S)-(-)-alpha-Allylglycine, 98%, 98% ee; C5H9NO2
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 115.13
Logarithm of the Partition Coefficient (xlogp) -2.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C5H9NO2
IUPAC Name
(2S)-2-aminopent-4-enoic acid
Canonical SMILES
C=CC[C@@H](C(=O)O)N
InChI
InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/t4-/m0/s1
InChIKey
WNNNWFKQCKFSDK-BYPYZUCNSA-N
Cross-matching ID
PubChem CID
167529
CAS Number
16338-48-0
TTD ID
D09OTM
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
Glutamate decarboxylase 2 (GAD2) TT7UY6K DCE2_HUMAN Inhibitor [2]
Glutamic acid decarboxylase 1 (GAD1) TTKGEP3 DCE1_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5267).
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1273).
3 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1272).