Details of the Drug

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]
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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
UNII: 8V8EF6094N
DrugBank ID: DB05185
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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.