Details of the Drug

General Information of Drug (ID: DMLH73O)

Drug Name

PMID10602705C40

Synonyms

H(3)N(+)CH(CH(2)CH(2)SO(3)(-))CH(SH)CO-Ile-(3-COOH)Pro; GTPL8630

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

483.6

Logarithm of the Partition Coefficient (xlogp)

-3.5

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C17H29N3O9S2
IUPAC Name: (2S)-1-[(2S,3R)-2-[[(2R,3R)-3-amino-2-sulfanyl-5-sulfopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2,3-dicarboxylic acid
Canonical SMILES: CC[C@@H](C)[C@@H](C(=O)N1CCC([C@H]1C(=O)O)C(=O)O)NC(=O)[C@@H]([C@@H](CCS(=O)(=O)O)N)S
InChI: InChI=1S/C17H29N3O9S2/c1-3-8(2)11(19-14(21)13(30)10(18)5-7-31(27,28)29)15(22)20-6-4-9(16(23)24)12(20)17(25)26/h8-13,30H,3-7,18H2,1-2H3,(H,19,21)(H,23,24)(H,25,26)(H,27,28,29)/t8-,9?,10-,11+,12+,13-/m1/s1
InChIKey: HUWSZNZAROKDRZ-RRLWZMAJSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glutamyl aminopeptidase (ENPEP)	TT9PBIL	AMPE_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Investigation of subsite preferences in aminopeptidase A (EC 3.4.11.7) led to the design of the first highly potent and selective inhibitors of this enzyme. J Med Chem. 1999 Dec 16;42(25):5197-211.