Details of the Drug

General Information of Drug (ID: DMOX8FD)

Drug Name

KELATORPHAN

Synonyms

kelatorphan; 92175-57-0; UNII-46BBW2U5D6; n-[(2r)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-l-alanine; 46BBW2U5D6; (3-(N-Hydroxy)carboxamido-2-benzylpropanoyl)alanine; L-Alanine, N-(4-(hydroxyamino)-1,4-dioxo-2-(phenylmethyl)butyl)-, (R)-; 3b7u; AC1L3XO7; CHEMBL85320; SCHEMBL7384459; BDBM92500; DTXSID90238911; ZINC6020153; DB08040; HY-10827; KB-78017; LS-186814; LS-187482; CS-0002846; (2S)-2-[[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]propanoic acid

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)

294.3

Logarithm of the Partition Coefficient (xlogp)

0.2

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C14H18N2O5
IUPAC Name: (2S)-2-[[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]propanoic acid
Canonical SMILES: C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)CC(=O)NO
InChI: InChI=1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t9-,11+/m0/s1
InChIKey: OJCFZTVYDSKXNM-GXSJLCMTSA-N

Cross-matching ID

PubChem CID: 123982
CAS Number: 92175-57-0
DrugBank ID: DB08040
TTD ID: D04QJY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aminopeptidase N (ANPEP)	TTPHMWB	AMPN_HUMAN	Inhibitor	[1]
Glutamyl aminopeptidase (ENPEP)	TT9PBIL	AMPE_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Aminopeptidase N (ANPEP)	DTT	ANPEP	8.84E-07	-0.3	-0.71

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Retro-inverso concept applied to the complete inhibitors of enkephalin-degrading enzymes. J Med Chem. 1988 Sep;31(9):1825-31.