Details of the Drug

General Information of Drug (ID: DMJKA3F)

Drug Name

BB-78485

Synonyms

(2r)-N-Hydroxy-3-Naphthalen-2-Yl-2-[(Naphthalen-2-Ylsulfonyl)amino]propanamide; 2ves; BB-78485; SCHEMBL5485583; CHEMBL261713; DB07861; (2R)-N-hydroxy-3-(naphthalen-2-yl)-2-(naphthalene-2-sulfonamido)propanamide; (2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino]propanamide (non-preferred name)

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): 0

Molecular Weight (mw)

420.5

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C23H20N2O4S
IUPAC Name: (2R)-N-hydroxy-3-naphthalen-2-yl-2-(naphthalen-2-ylsulfonylamino)propanamide
Canonical SMILES: C1=CC=C2C=C(C=CC2=C1)C[C@H](C(=O)NO)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3
InChI: InChI=1S/C23H20N2O4S/c26-23(24-27)22(14-16-9-10-17-5-1-3-7-19(17)13-16)25-30(28,29)21-12-11-18-6-2-4-8-20(18)15-21/h1-13,15,22,25,27H,14H2,(H,24,26)/t22-/m1/s1
InChIKey: MMOUXLMPQFMDRD-JOCHJYFZSA-N

Cross-matching ID

PubChem CID: 9823454
DrugBank ID: DB07861
TTD ID: D0J7FD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Pseudomonas UDP-3-O-acyl-GlcNAc deacetylase (Pseudo lpxC)	TT0OFWN	LPXC_PSEAE	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Antibacterial activities and characterization of novel inhibitors of LpxC. Antimicrob Agents Chemother. 2002 Jun;46(6):1793-9.