General Information of Drug (ID: DMMQYF6)

Drug Name
TRO-19622
Synonyms
Olesoxime; UNII-I2QN18P645; TRO 19622; NSC 21311; 22033-87-0; Cholest-4-en-3-one oxime; I2QN18P645; TRO-19622; Olesoxime, Z-; cholest-4-en-3-one, oxime; Olesoxime [USAN:INN]; SCHEMBL1010552; C27H45NO; QNTASHOAVRSLMD-FCARAQADSA-; MolPort-023-276-596; 3948AH; AKOS005145744; ZINC100657483; API0009039; 66514-00-9; 033T870; UNII-A6778U5IFY component QNTASHOAVRSLMD-FCARAQADSA-N
Indication
Disease Entry ICD 11 Status REF
Peripheral neuropathy 8C0Z Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 399.7
Logarithm of the Partition Coefficient (xlogp) 8.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C27H45NO
IUPAC Name
(NE)-N-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
Canonical SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C/C(=N/O)/CC[C@]34C)C
InChI
InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3/b28-21+/t19-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
QNTASHOAVRSLMD-SIWSWZRQSA-N
Cross-matching ID
PubChem CID
9930827
CAS Number
66538-08-7
TTD ID
D05PZN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glutamate receptor AMPA (GRIA) TTAN6JD NOUNIPROTAC Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Peripheral neuropathy
ICD Disease Classification 8C0Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Glutamate receptor AMPA (GRIA) DTT NO-GeName 1.79E-04 -0.69 -0.58
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 8542).
2 Emerging disease-modifying therapies for the treatment of motor neuron disease/amyotropic lateral sclerosis. Expert Opin Emerg Drugs. 2007 May;12(2):229-52.