Details of the Drug

General Information of Drug (ID: DMW1XY4)

Drug Name

PO3 2-Nle-Trp-O-3K

Synonyms

CHEMBL22509

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)

394.3

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C17H21N3O6P-3
IUPAC Name: (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phosphonatoamino)hexanoyl]amino]propanoate
Canonical SMILES: CCCC[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-])NP(=O)([O-])[O-]
InChI: InChI=1S/C17H24N3O6P/c1-2-3-7-14(20-27(24,25)26)16(21)19-15(17(22)23)9-11-10-18-13-8-5-4-6-12(11)13/h4-6,8,10,14-15,18H,2-3,7,9H2,1H3,(H,19,21)(H,22,23)(H3,20,24,25,26)/p-3/t14-,15-/m0/s1
InChIKey: MFLINLZAVZVZNC-GJZGRUSLSA-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).