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]
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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

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]

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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.