Details of the Drug

General Information of Drug (ID: DMI4OTW)

Drug Name

ALFAXALONE

Synonyms

Alphaxalone; Alfaxalone; 23930-19-0; 5alpha-Pregnan-3alpha-ol-11,20-dione; GR 2/234; Alfaxalonum [INN-Latin]; Alfaxalona [INN-Spanish]; 3alpha-Hydroxy-5alpha-pregnane-11,20-dione; UNII-BD07M97B2A; BRN 3217240; MLS001076262; MLS000069684; 3alpha-Hydroxy-5alpha-pregnan-11,20-dion; BD07M97B2A; CHEMBL190279; CHEBI:34531; 3-alpha-Hydroxy-5-alpha-pregnane-11,20-dione; (3-alpha,5-alpha)-3-Hydroxypregnane-11,20-dione; alfaxolone; 3-Hydroxypregnane-11,20-dione; NCGC00023100-03; SMR000058494; (3a,5a)-3-Hydroxypregnane-11,20-dione

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)

332.5

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

MRTD: The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 2.03015 micromolar/kg/day [2]

Chemical Identifiers

Formula: C21H32O3
IUPAC Name: (3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
Canonical SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C
InChI: InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1
InChIKey: DUHUCHOQIDJXAT-OLVMNOGESA-N

Cross-matching ID

PubChem CID: 104845
ChEBI ID: CHEBI:34531
CAS Number: 23930-19-0
DrugBank ID: DB11371
TTD ID: D06UBH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gamma-aminobutyric acid receptor (GAR)	TTNJYV2	NOUNIPROTAC	Inhibitor	[3]

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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: 5461).
2	Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
3	Propofol analogues. Synthesis, relationships between structure and affinity at GABAA receptor in rat brain, and differential electrophysiological p... J Med Chem. 1998 May 21;41(11):1846-54.