Details of the Drug

General Information of Drug (ID: DMUQAP7)

Drug Name

29-methylidene-2,3-oxidosqualene

Synonyms

29-Mos; 29-Methylidene-2,3-oxidosqualene; 2,2-dimethyl-3-[(3E,7E,11E,15E,19Z)-3,7,12-trimethyl-16-prop-2-enylhenicosa-3,7,11,15,19-pentaenyl]oxirane; AC1O5QC1; (3H)29-Mos; GTPL6719; Oxirane, 3-(16-ethenyl-3,7,12,20-tetramethyl-3,7,11,15,19-heneicosapentaenyl)-2,2-dimethyl-, (S-(all-E))-

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

438.7

Logarithm of the Partition Coefficient (xlogp)

10.4

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C31H50O
IUPAC Name: 2,2-dimethyl-3-[(3E,7E,11E,15E,19Z)-3,7,12-trimethyl-16-prop-2-enylhenicosa-3,7,11,15,19-pentaenyl]oxirane
Canonical SMILES: C/C=C\\CC/C(=C\\CC/C(=C/CC/C=C(\\C)/CC/C=C(\\C)/CCC1C(O1)(C)C)/C)/CC=C
InChI: InChI=1S/C31H50O/c1-8-10-11-22-29(16-9-2)23-15-21-27(4)18-13-12-17-26(3)19-14-20-28(5)24-25-30-31(6,7)32-30/h8-10,17-18,20,23,30H,2,11-16,19,21-22,24-25H2,1,3-7H3/b10-8-,26-17+,27-18+,28-20+,29-23-
InChIKey: DOTTUEYUTNVWMJ-KSTFQPQISA-N

Cross-matching ID

PubChem CID: 6438780
CAS Number: 145919-42-2
TTD ID: D0C4PT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Lanosterol synthase (LSS)	TT7O8ZA	ERG7_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6719).
2	Synthesis and inhibition studies of sulfur-substituted squalene oxide analogues as mechanism-based inhibitors of 2,3-oxidosqualene-lanosterol cyclase. J Med Chem. 1997 Jan 17;40(2):201-9.