Details of the Drug

General Information of Drug (ID: DMR5UBF)

Drug Name

[3H]CPP

Synonyms

100828-16-8; 4-(3-phosphonopropyl)piperazine-2-carboxylic acid; (RS)-CPP; 3-2-Cpp; CARBOXYPEPTIDASE P; 3-(2-Carboxypiperazin-4-yl)propyl-1-phosphonic acid; (+/-)-CPP; 4-(3-Phosphonopropyl)-2-piperazinecarboxylic acid; CHEMBL22304; DL-3-(2-Carboxypiperazin-4-yl)-propyl-1-phosphonic acid; 4-(3-Phosphono-propyl)-piperazine-2-carboxylic acid; 2-Piperazinecarboxylic acid, 4-(3-phosphonopropyl)-; (+)-3-(2-Carboxypiperazin-4-yl)-propyl-1-phosphoric Acid; 2-Piperazinecarboxylic acid, 4-(3-phosphonopropyl)-, (+-)-; 108549-42-4

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

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

252.2

Logarithm of the Partition Coefficient (xlogp)

-6.8

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C8H17N2O5P
IUPAC Name: 4-(3-phosphonopropyl)piperazine-2-carboxylic acid
Canonical SMILES: C1CN(CC(N1)C(=O)O)CCCP(=O)(O)O
InChI: InChI=1S/C8H17N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h7,9H,1-6H2,(H,11,12)(H2,13,14,15)
InChIKey: CUVGUPIVTLGRGI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 1228
CAS Number: 100828-16-8
TTD ID: D00ZKW

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: 4082).
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).