Details of the Drug

General Information of Drug (ID: DMN9YXL)

Drug Name

(S)-4-AHCP

Synonyms

CHEMBL28472; 3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]ISOXAZOL-4-YL)-L-ALANINE; 2-AMINO-3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]-4-ISOXAZOLYL)PROPIONIC ACID; (2S)-2-amino-3-(3-oxo-7,8-dihydro-6H-cyclohepta[d][1,2]oxazol-4-yl)propanoic acid; (S)-4-AHCP; 1wvj; AC1NRBRE; GTPL4069; BDBM50126764; DB04152; (S)-2-Amino-3-[(3-hydroxy-7,8-dihydro-6H-cyclohept[d]isoxazol)-4-yl]propionic acid; (2S)-2-amino-3-{3-oxo-2H,6H,7H,8H-cyclohepta[d][1,2]oxazol-4-yl}propanoic acid

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)

238.24

Logarithm of the Partition Coefficient (xlogp)

-2.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C11H14N2O4
IUPAC Name: (2S)-2-amino-3-(3-oxo-7,8-dihydro-6H-cyclohepta[d][1,2]oxazol-4-yl)propanoic acid
Canonical SMILES: C1CC=C(C2=C(C1)ONC2=O)C[C@@H](C(=O)O)N
InChI: InChI=1S/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)/t7-/m0/s1
InChIKey: HJEPOXZLPHUVFE-ZETCQYMHSA-N

Cross-matching ID

PubChem CID: 5288598
DrugBank ID: DB04152
TTD ID: D0KD6O

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glutamate receptor ionotropic kainate 1 (GRIK1)	TT0MYE2	GRIK1_HUMAN	Agonist	[2]

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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: 4069).
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: 450).