Details of the Drug

General Information of Drug (ID: DMITR7A)

Drug Name
[3H]CGP39653
Synonyms (E)-2-amino-4-(phosphonomethyl)hept-3-enoic acid; 132472-31-2; [3H]CGP39653; ACMC-20muiw; GTPL4078; CTK0H6852; 2-amino-4-(phosphonomethyl)hept-3-enoic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 237.19
Logarithm of the Partition Coefficient (xlogp) -3.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C8H16NO5P
IUPAC Name
2-amino-4-(phosphonomethyl)hept-3-enoic acid
Canonical SMILES
CCCC(=CC(C(=O)O)N)CP(=O)(O)O
InChI
InChI=1S/C8H16NO5P/c1-2-3-6(5-15(12,13)14)4-7(9)8(10)11/h4,7H,2-3,5,9H2,1H3,(H,10,11)(H2,12,13,14)
InChIKey
ZEFQYTSQDVUMEU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
114756
TTD ID
D08UDC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glutamate receptor ionotropic NMDA 1 (NMDAR1) TTLD29N NMDZ1_HUMAN Antagonist [2]
Glutamate receptor ionotropic NMDA 2A (NMDAR2A) TTKJEMQ NMDE1_HUMAN Antagonist [3]
Glutamate receptor ionotropic NMDA 2B (NMDAR2B) TTN9D8E NMDE2_HUMAN Antagonist [4]
Glutamate receptor ionotropic NMDA 2C (GluN2C) TT1M8OW NMDE3_HUMAN Antagonist [5]
Glutamate receptor ionotropic NMDA 2D (GluN2D) TT5POTG NMDE4_HUMAN Antagonist [6]
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: 4078).
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: 455).
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: 456).
4 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: 457).
5 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: 458).
6 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: 459).