Details of the Drug

General Information of Drug (ID: DMV785R)

Drug Name
L-696418
Synonyms
CHEMBL8494; L-696418; BDBM50057083; (R)-2-[(S)-1-(3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-phenyl-propylamino]-propionic acid; (R)-2-((S)-1-((S)-4-methyl-1-oxo-1-(phenylamino)pentan-2-ylamino)-1-oxo-4-phenylbutan-2-ylamino)propanoic acid; (R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-phenyl-propylamino]-propionic acid
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 439.5
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C25H33N3O4
IUPAC Name
(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid
Canonical SMILES
C[C@H](C(=O)O)N[C@@H](CCC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)NC2=CC=CC=C2
InChI
InChI=1S/C25H33N3O4/c1-17(2)16-22(24(30)27-20-12-8-5-9-13-20)28-23(29)21(26-18(3)25(31)32)15-14-19-10-6-4-7-11-19/h4-13,17-18,21-22,26H,14-16H2,1-3H3,(H,27,30)(H,28,29)(H,31,32)/t18-,21+,22+/m1/s1
InChIKey
DLCYKLDSIUJNLE-COPCDDAFSA-N
Cross-matching ID
PubChem CID
10478364
ChEBI ID
CHEMBL8494
TTD ID
D08CEE
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Matrix metalloproteinase-1 (MMP-1) TTMX39J MMP1_HUMAN Inhibitor [1]
Matrix metalloproteinase-2 (MMP-2) TTLM12X MMP2_HUMAN Inhibitor [1]
Matrix metalloproteinase-3 (MMP-3) TTUZ2L5 MMP3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Inhibition of matrix metalloproteinases by N-carboxyalkyl peptides containing extended alkyl residues At P1', Bioorg. Med. Chem. Lett. 5(6):539-542 (1995).