Details of the Drug

General Information of Drug (ID: DM7GH5Z)

Drug Name
BB-1101
Synonyms BB-1101; CHEMBL432079; SCHEMBL1844243; BDBM50070453
Indication
Disease Entry ICD 11 Status REF
Multiple sclerosis 8A40 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 389.5
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H31N3O4
IUPAC Name
(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
Canonical SMILES
CC(C)C[C@H]([C@H](CC=C)C(=O)NO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC
InChI
InChI=1S/C21H31N3O4/c1-5-9-16(20(26)24-28)17(12-14(2)3)19(25)23-18(21(27)22-4)13-15-10-7-6-8-11-15/h5-8,10-11,14,16-18,28H,1,9,12-13H2,2-4H3,(H,22,27)(H,23,25)(H,24,26)/t16-,17+,18-/m0/s1
InChIKey
GKHRDWHFKKUYAX-KSZLIROESA-N
Cross-matching ID
PubChem CID
9908389
ChEBI ID
CHEMBL432079
TTD ID
D05VNG
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
Matrix metalloproteinase-1 (MMP-1) TTMX39J MMP1_HUMAN Inhibitor [2]
Matrix metalloproteinase-2 (MMP-2) TTLM12X MMP2_HUMAN Inhibitor [2]
Matrix metalloproteinase-3 (MMP-3) TTUZ2L5 MMP3_HUMAN Inhibitor [2]
Matrix metalloproteinase-8 (MMP-8) TTGA1IV MMP8_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800006361)
2 Broad spectrum matrix metalloproteinase inhibitors: an examination of succinamide hydroxamate inhibitors with P1 C alpha gem-disubstitution. Bioorg Med Chem Lett. 1998 Jun 16;8(12):1443-8.
3 New alpha-substituted succinate-based hydroxamic acids as TNFalpha convertase inhibitors. J Med Chem. 1999 Nov 18;42(23):4890-908.