Details of the Drug

General Information of Drug (ID: DMI8RG1)

Drug Name
OTX-015
Synonyms MK 8628
Indication
Disease Entry ICD 11 Status REF
Acute myeloid leukaemia 2A60 Phase 1/2 [1]
Myelodysplastic syndrome 2A37 Phase 1 [2]
Solid tumour/cancer 2A00-2F9Z Phase 1 [3]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 492
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H22ClN5O2S
IUPAC Name
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-hydroxyphenyl)acetamide
Canonical SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4=CC=C(C=C4)O)C5=CC=C(C=C5)Cl)C
InChI
InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1
InChIKey
GNMUEVRJHCWKTO-FQEVSTJZSA-N
Cross-matching ID
PubChem CID
9936746
CAS Number
202590-98-5
TTD ID
D02YNI
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bromodomain and extraterminal domain protein (BET) TTE4BSY NOUNIPROTAC Inhibitor [4]
Bromodomain-containing protein 2 (BRD2) TTDP48B BRD2_HUMAN Modulator [5]
Bromodomain-containing protein 4 (BRD4) TTRA6BO BRD4_HUMAN Modulator [5]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase eta-2 (PLCH2) OTYERO80 PLCH2_HUMAN Gene/Protein Processing [6]
2-aminomuconic semialdehyde dehydrogenase (ALDH8A1) OTINY3MW AL8A1_HUMAN Gene/Protein Processing [6]
4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT6 (FUT6) OTBZUQ7F FUT6_HUMAN Gene/Protein Processing [6]
7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (CYP8B1) OTRI4UR1 CP8B1_HUMAN Gene/Protein Processing [6]
Actin-binding LIM protein 2 (ABLIM2) OT62KOXF ABLM2_HUMAN Gene/Protein Processing [6]
Activity-regulated cytoskeleton-associated protein (ARC) OTN2QQPG ARC_HUMAN Gene/Protein Processing [6]
Adhesion G protein-coupled receptor B2 (ADGRB2) OTOCY7XY AGRB2_HUMAN Gene/Protein Processing [6]
Alanine--glyoxylate aminotransferase (AGXT) OTIPTH3Q AGT1_HUMAN Gene/Protein Processing [6]
Aldo-keto reductase family 1 member D1 (AKR1D1) OTBDJ6RL AK1D1_HUMAN Gene/Protein Processing [6]
Alpha-internexin (INA) OT1D33T4 AINX_HUMAN Gene/Protein Processing [6]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 02 Neoplasm
Disease Class ICD-11: 2C82 Prostate cancer
The Studied Tissue Bone marrow
The Studied Disease Myelodysplastic syndrome [ICD-11:2C82]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Bromodomain-containing protein 4 (BRD4) DTT BRD4 3.27E-01 0.02 0.04
Bromodomain-containing protein 2 (BRD2) DTT BRD2 6.53E-02 -0.05 -0.13
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT02303782) A Study Assessing tOTX015 in Combination With Azacitidine (AZA) or AZA Single Agent in Patients With Newly-diagnosed Acute Myeloid Leukemia (AML) Not Candidate for Standard Intensive Induction Therapy (SIIT). U.S. National Institutes of Health.
2 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: 8359).
3 Small molecules, big targets: drug discovery faces the protein-protein interaction challenge.Nat Rev Drug Discov. 2016 Aug;15(8):533-50.
4 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
5 Targeting bromodomains: epigenetic readers of lysine acetylation.Nat Rev Drug Discov.2014 May;13(5):337-56.
6 Comprehensive transcriptome profiling of BET inhibitor-treated HepG2 cells. PLoS One. 2022 Apr 29;17(4):e0266966. doi: 10.1371/journal.pone.0266966. eCollection 2022.