Details of the Drug

General Information of Drug (ID: DM1SVQX)

Drug Name

BE-16627B

Synonyms

BE-16627B; 137530-61-1; be16627b; AC1L30CH; L-N-(N-Hydroxy-2-isobutylsuccinamoyl)seryl-L-valine; L-Valine, N-(N-(2-(2-(hydroxyamino)-2-oxoethyl)-4-methyl-1-oxopentyl)-L-seryl)-; (2S)-2-[[(2S)-3-hydroxy-2-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid

Indication

Disease Entry	ICD 11	Status	REF
Inflammation	1A00-CA43.1	Terminated	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

375.42

Logarithm of the Partition Coefficient (xlogp)

-0.4

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C16H29N3O7
IUPAC Name: (2S)-2-[[(2S)-3-hydroxy-2-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
Canonical SMILES: CC(C)CC(CC(=O)NO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)O
InChI: InChI=1S/C16H29N3O7/c1-8(2)5-10(6-12(21)19-26)14(22)17-11(7-20)15(23)18-13(9(3)4)16(24)25/h8-11,13,20,26H,5-7H2,1-4H3,(H,17,22)(H,18,23)(H,19,21)(H,24,25)/t10?,11-,13-/m0/s1
InChIKey: ZTDAMCPLHAKWAY-KUNJKIHDSA-N

Cross-matching ID

PubChem CID: 132070
CAS Number: 137530-61-1
TTD ID: D0GA3M

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Matrix metalloproteinase (MMP)	TT1GHVO	NOUNIPROTAC	Modulator	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

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 800006074)
2	Gelatinase B (MMP-9), but not its inhibitor (TIMP-1), dictates the growth rate of experimental thymic lymphoma. Int J Cancer. 1999 Aug 27;82(5):743-7.