Details of the Drug

General Information of Drug (ID: DMZM70X)

Drug Name

CGP-35348

Synonyms

Cgp 35348; Cgp-35348; 123690-79-9; UNII-87TI61875H; P-(3-Aminopropyl)-P-diethoxymethylphosphinic acid; CHEMBL40157; 3-aminopropyl(diethoxymethyl)phosphinic acid; Phosphinic acid, (3-aminopropyl)(diethoxymethyl)-; CGP35348; 87TI61875H; (S)-(3-Aminopropyl)(Diethoxymethyl)phosphinic Acid; CGP 35348 hydrate; (3-Aminopropyl)(diethoxymethyl)phosphinic acid hydrate; Tocris-1245; Biomol-NT_000237; AC1L32KY; C8H20NO4P; SCHEMBL195698; GTPL1069; BPBio1_000508; DTXSID70154064; QIIVUOWTHWIXFO-UHFFFAOYSA-N; MolPort-003-983-819; PDSP2_000408

Indication

Disease Entry	ICD 11	Status	REF
Epilepsy	8A60-8A68	Terminated	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

225.22

Logarithm of the Partition Coefficient (xlogp)

-3.3

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C8H20NO4P
IUPAC Name: 3-aminopropyl(diethoxymethyl)phosphinic acid
Canonical SMILES: CCOC(OCC)P(=O)(CCCN)O
InChI: InChI=1S/C8H20NO4P/c1-3-12-8(13-4-2)14(10,11)7-5-6-9/h8H,3-7,9H2,1-2H3,(H,10,11)
InChIKey: QIIVUOWTHWIXFO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 107699
CAS Number: 123690-79-9
TTD ID: D04KMO

Drug ADMET Endpoint Profile (DAE)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gamma-aminobutyric acid B receptor (GABBR)	TTDCVZW	GABR1_HUMAN ; GABR2_HUMAN	Modulator	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

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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: 1069).
2	The selective GABAB antagonist CGP-35348 blocks spike-wave bursts in the cholesterol synthesis rat absence epilepsy model. Brain Res. 1996 Aug 12;729(2):147-50.