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]
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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

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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).