Details of the Drug

General Information of Drug (ID: DM16KSA)

Drug Name
Phenylacetyl-Arg-Val-Arg-4-amidinobenzylamide
Synonyms CHEMBL566340; phenylacetyl-Arg-Val-Arg-4-amidinobenzylamide; SCHEMBL7920067; GTPL6564; BDBM50303774
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 678.8
Logarithm of the Partition Coefficient (xlogp) -0.6
Rotatable Bond Count (rotbonds) 20
Hydrogen Bond Donor Count (hbonddonor) 10
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C33H50N12O4
IUPAC Name
(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
Canonical SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC1=CC=C(C=C1)C(=N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CC2=CC=CC=C2
InChI
InChI=1S/C33H50N12O4/c1-20(2)27(45-30(48)25(11-7-17-41-33(38)39)43-26(46)18-21-8-4-3-5-9-21)31(49)44-24(10-6-16-40-32(36)37)29(47)42-19-22-12-14-23(15-13-22)28(34)35/h3-5,8-9,12-15,20,24-25,27H,6-7,10-11,16-19H2,1-2H3,(H3,34,35)(H,42,47)(H,43,46)(H,44,49)(H,45,48)(H4,36,37,40)(H4,38,39,41)/t24-,25-,27-/m0/s1
InChIKey
YGMAIAXBJLVVLI-KLJDGLGGSA-N
Cross-matching ID
PubChem CID
45486355
ChEBI ID
CHEMBL566340
TTD ID
D0Y9PH
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neuroendocrine convertase 1 (PCSK1) TTED9LZ NEC1_HUMAN Inhibitor [2]
Neuroendocrine convertase 2 (PCSK2) TT46F0P NEC2_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6564).
2 Potent inhibitors of furin and furin-like proprotein convertases containing decarboxylated P1 arginine mimetics. J Med Chem. 2010 Feb 11;53(3):1067-75.