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]
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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]

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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: 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).