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

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.