Details of the Drug

General Information of Drug (ID: DM8KFZH)

Drug Name
CGP61594
Synonyms
4-[2-(4-Azidophenyl)acetamido]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid; 4-[2-(4-azidophenyl)acetamido]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid; CGP 61594; [3H]CGP61594; CGP-61594; [3H]CGP 61594; GTPL5474; CGP-61594
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): 0 Molecular Weight (mw) 420.2
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C18H15Cl2N5O3
IUPAC Name
4-[[2-(4-azidophenyl)acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
Canonical SMILES
C1C(C2=C(C=C(C=C2Cl)Cl)NC1C(=O)O)NC(=O)CC3=CC=C(C=C3)N=[N+]=[N-]
InChI
InChI=1S/C18H15Cl2N5O3/c19-10-6-12(20)17-13(7-10)22-15(18(27)28)8-14(17)23-16(26)5-9-1-3-11(4-2-9)24-25-21/h1-4,6-7,14-15,22H,5,8H2,(H,23,26)(H,27,28)
InChIKey
OVAIIHUWSLJJPO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10025114
TTD ID
D0F5ZW

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: 4079).
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).