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]
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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

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]

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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.