Details of the Drug

General Information of Drug (ID: DMB2463)

Drug Name

ACET

Synonyms

CHEMBL373429; 3-({3-[(2s)-2-Amino-2-Carboxyethyl]-5-Methyl-2,6-Dioxo-3,6-Dihydropyrimidin-1(2h)-Yl}methyl)-5-Phenylthiophene-2-Carboxylic Acid; (S)-1-(2-amino-2-carboxyethyl)-3-(2-carboxy-5-phenylthiophene-3-yl-methyl)-5-methylpyrimidine-2,4-dione; GTPL4123; MolPort-023-276-559; ZINC35324127; BDBM50207591; AKOS024457262; NCGC00378702-01; UBE; 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}methyl)-5-phenylthiophene-2-carboxylic 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): 0

Molecular Weight (mw)

429.4

Logarithm of the Partition Coefficient (xlogp)

-1.1

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C20H19N3O6S
IUPAC Name: 3-[[3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]-5-phenylthiophene-2-carboxylic acid
Canonical SMILES: CC1=CN(C(=O)N(C1=O)CC2=C(SC(=C2)C3=CC=CC=C3)C(=O)O)C[C@@H](C(=O)O)N
InChI: InChI=1S/C20H19N3O6S/c1-11-8-22(10-14(21)18(25)26)20(29)23(17(11)24)9-13-7-15(30-16(13)19(27)28)12-5-3-2-4-6-12/h2-8,14H,9-10,21H2,1H3,(H,25,26)(H,27,28)/t14-/m0/s1
InChIKey: LCZDCKMQSBGXAH-AWEZNQCLSA-N

Cross-matching ID

PubChem CID: 16125102
TTD ID: D01BAG

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	Antagonist	[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: 4123).
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).