Details of the Drug

General Information of Drug (ID: DMBOSGN)

Drug Name

RWJ-49968

Indication

Disease Entry	ICD 11	Status	REF
Fungal infection	1F29-1F2F	Investigative	[1]
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Therapeutic Class

Antifungal Agents

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

397.9

Logarithm of the Partition Coefficient (xlogp)

5.3

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C23H28ClN3O
IUPAC Name: 2-[[4-[2-[1-[(3-chlorophenyl)methyl]cyclohex-2-en-1-yl]ethoxy]phenyl]methyl]guanidine
Canonical SMILES: C1CC=CC(C1)(CCOC2=CC=C(C=C2)CN=C(N)N)CC3=CC(=CC=C3)Cl
InChI: InChI=1S/C23H28ClN3O/c24-20-6-4-5-19(15-20)16-23(11-2-1-3-12-23)13-14-28-21-9-7-18(8-10-21)17-27-22(25)26/h2,4-11,15H,1,3,12-14,16-17H2,(H4,25,26,27)
InChIKey: VJXVVAAVNHDMTH-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Sporulation kinase A (Bact kinA)	TTJVCG0	KINA_BACSU	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Antifungal agents: mode of action in yeast cells. Rev Esp Quimioter. 2006 Jun;19(2):130-9.