Details of the Drug

General Information of Drug (ID: DMC7TNF)

Drug Name
Benzoyl-Arginine-Alanine-Methyl Ketone
Synonyms AC1NRDMD; benzyl N-[(2S)-5-(diaminomethylamino)-1-oxo-1-(3-oxobutan-2-ylamino)pentan-2-yl]carbamate; molecular hydrogen
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): 1 Molecular Weight (mw) 379.5
Logarithm of the Partition Coefficient (xlogp) -0.4
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C18H29N5O4
IUPAC Name
benzyl N-[(2S)-5-(diaminomethylamino)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]pentan-2-yl]carbamate
Canonical SMILES
C[C@@H](C(=O)C)NC(=O)[C@H](CCCNC(N)N)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C18H29N5O4/c1-12(13(2)24)22-16(25)15(9-6-10-21-17(19)20)23-18(26)27-11-14-7-4-3-5-8-14/h3-5,7-8,12,15,17,21H,6,9-11,19-20H2,1-2H3,(H,22,25)(H,23,26)/t12-,15-/m0/s1
InChIKey
SLLMMFWUJVANSC-WFASDCNBSA-N
Cross-matching ID
PubChem CID
6398520
CAS Number
1033745-37-7
TTD ID
D0L5WS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin F (CTSF) TTJOKD1 CATF_HUMAN Inhibitor [1]
Trypanosoma Cruzipain (Trypano CYSP) TTEAID7 CYSP_TRYCR Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.