Details of the Drug

General Information of Drug (ID: DM90IRW)

Drug Name

24-thiacycloartanol

Synonyms

CHEMBL238349; 24-thiacycloartanol

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): 1

Molecular Weight (mw)

446.8

Logarithm of the Partition Coefficient (xlogp)

9.1

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C29H50OS
IUPAC Name: (6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-4-propan-2-ylsulfanylbutan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
Canonical SMILES: C[C@H](CCSC(C)C)[C@H]1CC[C@@]2([C@@]1(CCC34[C@H]2CC[C@@H]5C3(C4)CC[C@@H](C5(C)C)O)C)C
InChI: InChI=1S/C29H50OS/c1-19(2)31-17-12-20(3)21-10-13-27(7)23-9-8-22-25(4,5)24(30)11-14-28(22)18-29(23,28)16-15-26(21,27)6/h19-24,30H,8-18H2,1-7H3/t20-,21-,22+,23+,24+,26-,27+,28?,29?/m1/s1
InChIKey: RCCUSRZZXQUAQP-VMZLNZKESA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fungal Sterol 24-C-methyltransferase (Fung erg6)	TTWQ8IY	ERG6_PNEC8	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Inactivation of soybean sterol 24-C-methyltransferase by elongated sterol side chains at C26. Bioorg Med Chem Lett. 2007 Nov 1;17(21):5902-6.