Details of the Drug

General Information of Drug (ID: DMRXWCO)

Drug Name

BIBX-79

Synonyms

175033-26-8; BIBX-79; AC1L9UY2; BIBX 79; SCHEMBL8046646; SCHEMBL3363189; CHEMBL2377448; CHEMBL3765649; MolPort-028-951-512; ZINC59696570; ZINC238856506; ZINC100502012; AKOS034800865; MCULE-9414485243; EN300-155171; Z1768160684; 4-chloro-N-[4-[4-(dimethylaminomethyl)phenyl]cyclohexyl]-N-methyl-benzamide; 4-chloro-N-[4-[4-(dimethylaminomethyl)phenyl]cyclohexyl]-N-methylbenzamide; 4-Chloro-N-[4-(4-dimethylaminomethyl-phenyl)-cyclohexyl]-N-methyl-benzamide

Indication

Disease Entry	ICD 11	Status	REF
Arteriosclerosis	BD40	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

384.9

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C23H29ClN2O
IUPAC Name: 4-chloro-N-[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]-N-methylbenzamide
Canonical SMILES: CN(C)CC1=CC=C(C=C1)C2CCC(CC2)N(C)C(=O)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C23H29ClN2O/c1-25(2)16-17-4-6-18(7-5-17)19-10-14-22(15-11-19)26(3)23(27)20-8-12-21(24)13-9-20/h4-9,12-13,19,22H,10-11,14-16H2,1-3H3
InChIKey: WBNUHWUTAHSPER-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 501396
TTD ID: D0S1XO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Lanosterol synthase (LSS)	TT7O8ZA	ERG7_HUMAN	Modulator	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Effects of a novel 2,3-oxidosqualene cyclase inhibitor on the regulation of cholesterol biosynthesis in HepG2 cells. J Lipid Res. 1996 Jan;37(1):148-58.