Details of the Drug

General Information of Drug (ID: DMBJYTD)

Drug Name

(3-Amino-propyl)-hexyl-phosphinic acid

Synonyms

3-Aminopropyl(hexyl)phosphinic acid; 3-Aphpa; 123691-31-6; 3-Aminopropyl(n-hexyl)phosphinic acid; CHEMBL113571; Phosphinic acid,(3-aminopropyl)hexyl- (9CI); ACMC-20mqpl; (3-Amino-propyl)-hexyl-phosphinic acid; AC1L2WN2; SCHEMBL6354602; CTK4B3595; DTXSID90154066

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): 0

Molecular Weight (mw)

207.25

Logarithm of the Partition Coefficient (xlogp)

-1.6

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C9H22NO2P
IUPAC Name: 3-aminopropyl(hexyl)phosphinic acid
Canonical SMILES: CCCCCCP(=O)(CCCN)O
InChI: InChI=1S/C9H22NO2P/c1-2-3-4-5-8-13(11,12)9-6-7-10/h2-10H2,1H3,(H,11,12)
InChIKey: QVUUPQCCYOPHFY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 130023
CAS Number: 123691-31-6
TTD ID: D0Y8YN

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	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Biological activity of 3-aminopropyl (methyl) phosphinic acid, a potent and selective GABAB agonist with CNS activity, Bioorg. Med. Chem. Lett. 3(4):515-518 (1993).