Details of the Drug

General Information of Drug (ID: DMQMDSG)

Drug Name

PO3 2-Ile-Trp-O-3K

Synonyms

CHEMBL281785

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

Rotatable Bond Count (rotbonds)

7

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,3R)-3-methyl-2-(phosphonatoamino)pentanoyl]amino]propanoate
Canonical SMILES: CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-])NP(=O)([O-])[O-]
InChI: InChI=1S/C17H24N3O6P/c1-3-10(2)15(20-27(24,25)26)16(21)19-14(17(22)23)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,18H,3,8H2,1-2H3,(H,19,21)(H,22,23)(H3,20,24,25,26)/p-3/t10-,14+,15+/m1/s1
InChIKey: OTHKGUJBHLOAHC-ONERCXAPSA-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).