Details of the Drug

General Information of Drug (ID: DM36D0F)

Drug Name

d-CCPene

Synonyms

Cppene; 137424-80-7; 4-(3-Phosphonoprop-2-enyl)piperazine-2-carboxylic acid; 3-(2-Carboxypiperazine-4-yl)-1-propenyl-1-phosphonic acid; C8H15N2O5P; 2-Piperazinecarboxylic acid, 4-(3-phosphono-2-propenyl)-; Midafotee; SDZ EAA 494, (E)-isomer; AC1O5NJ1; SCHEMBL726553; GTPL4170; CHEMBL224678; RT-012176; LS-172991; LS-172816; J-003616; (e)-4-(3-phosphonoprop-2-enyl)piperazine-2-carboxylic acid; 4-[(E)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid

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): 1

Molecular Weight (mw)

250.19

Logarithm of the Partition Coefficient (xlogp)

-7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C8H15N2O5P
IUPAC Name: 4-[(E)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid
Canonical SMILES: C1CN(CC(N1)C(=O)O)C/C=C/P(=O)(O)O
InChI: InChI=1S/C8H15N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h1,5,7,9H,2-4,6H2,(H,11,12)(H2,13,14,15)/b5-1+
InChIKey: VZXMZMJSGLFKQI-ORCRQEGFSA-N

Cross-matching ID

PubChem CID: 6437356
CAS Number: 132014-88-1
TTD ID: D03XLS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glutamate receptor ionotropic NMDA 2A (NMDAR2A)	TTKJEMQ	NMDE1_HUMAN	Antagonist	[2]
Glutamate receptor ionotropic NMDA 2B (NMDAR2B)	TTN9D8E	NMDE2_HUMAN	Antagonist	[3]
Glutamate receptor ionotropic NMDA 2C (GluN2C)	TT1M8OW	NMDE3_HUMAN	Antagonist	[4]
Glutamate receptor ionotropic NMDA 2D (GluN2D)	TT5POTG	NMDE4_HUMAN	Antagonist	[5]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Glutamate receptor ionotropic NMDA 2B (NMDAR2B)	DTT	GRIN2B	7.51E-01	-0.06	-0.32
Glutamate receptor ionotropic NMDA 2A (NMDAR2A)	DTT	GRIN2A	8.43E-01	-0.37	-0.45

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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: 4170).
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: 456).
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: 457).
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: 458).
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: 459).