Details of the Drug

General Information of Drug (ID: DM35FH8)

Drug Name

PMID23916253C17

Synonyms

GTPL8666; BDBM50439353

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

441.5

Logarithm of the Partition Coefficient (xlogp)

-1.4

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C23H31N5O4
IUPAC Name: (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoic acid
Canonical SMILES: C1=CC=C(C=C1)CC[C@@H](C(=O)NC2=C(C=CC(=C2)C(=O)N[C@@H](CCCCN)C(=O)O)N)N
InChI: InChI=1S/C23H31N5O4/c24-13-5-4-8-19(23(31)32)27-21(29)16-10-12-17(25)20(14-16)28-22(30)18(26)11-9-15-6-2-1-3-7-15/h1-3,6-7,10,12,14,18-19H,4-5,8-9,11,13,24-26H2,(H,27,29)(H,28,30)(H,31,32)/t18-,19-/m0/s1
InChIKey: XPUCDWKMNQBXIH-OALUTQOASA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adipocyte-derived leucine aminopeptidase (ERAP1)	TT60XFL	ERAP1_HUMAN	Inhibitor	[1]
Endoplasmic reticulum aminopeptidase 2 (ERAP2)	TTVGS1C	ERAP2_HUMAN	Inhibitor	[1]
Leucyl-cysteinyl aminopeptidase (LNPEP)	TTY2KP7	LCAP_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Novel selective inhibitors of aminopeptidases that generate antigenic peptides. Bioorg Med Chem Lett. 2013 Sep 1;23(17):4832-6.