Details of the Drug

General Information of Drug (ID: DMY43FU)

Drug Name

PO3 2-Leu-Nal-O-3K

Synonyms

CHEMBL280917

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)

405.4

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C19H22N2O6P-3
IUPAC Name: (2S)-2-[[(2S)-4-methyl-2-(phosphonatoamino)pentanoyl]amino]-3-naphthalen-1-ylpropanoate
Canonical SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC2=CC=CC=C21)C(=O)[O-])NP(=O)([O-])[O-]
InChI: InChI=1S/C19H25N2O6P/c1-12(2)10-16(21-28(25,26)27)18(22)20-17(19(23)24)11-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,12,16-17H,10-11H2,1-2H3,(H,20,22)(H,23,24)(H3,21,25,26,27)/p-3/t16-,17-/m0/s1
InChIKey: RGBJIKYRFMBDCB-IRXDYDNUSA-K

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Endothelin-converting enzyme 1 (ECE1)	TTQ9RYT	ECE1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Aminophosphonate endothelin converting enzyme inhibitors: potency-enhancing and selectivity-improving modifications of phosphoramidon, Bioorg. Med. Chem. Lett. 4(10):1257-1262 (1994).