Details of the Drug

General Information of Drug (ID: DMN2FS3)

Drug Name

EPZ-5676

Synonyms

pinometostat; EPZ-5676; 1380288-87-8; EPZ5676; UNII-8V9YR09EF3; UNII-F66X4M38G5; 8V9YR09EF3; CHEMBL3087499; CHEMBL3414626; F66X4M38G5; 1380288-88-9; (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-((((1r,3S)-3-(2-(5-(tert-butyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)(isopropyl)amino)methyl)tetrahydrofuran-3,4-diol; Pinometostat, trans-; 5'-[{cis-3-[2-(5-Tert-Butyl-1h-Benzimidazol-2-Yl)ethyl]cyclobutyl}(Propan-2-Yl)amino]-5'-Deoxyadenosine

Indication

Disease Entry	ICD 11	Status	REF
Acute myeloid leukaemia	2A60	Phase 1/2	[1]
Acute lymphoblastic leukaemia	2A85	Phase 1	[2]
Acute lymphocytic leukaemia	2B33.3	Phase 1	[3]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

562.7

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C30H42N8O3
IUPAC Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
Canonical SMILES: CC(C)N(C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)C4CC(C4)CCC5=NC6=C(N5)C=C(C=C6)C(C)(C)C
InChI: InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17?,19?,22-,25-,26-,29-/m1/s1
InChIKey: LXFOLMYKSYSZQS-XKHGBIBOSA-N

Cross-matching ID

PubChem CID: 57345410
ChEBI ID: CHEBI:124919
CAS Number: 1380288-87-8
DrugBank ID: DB12920
TTD ID: D0C6GK

Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histone-lysine N-methyltransferase (HLNM)	TTSZ8T1	DOT1L_HUMAN	Modulator	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Acute myeloid leukaemia

ICD Disease Classification

2A60

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Histone-lysine N-methyltransferase (HLNM)	DTT	DOT1L	7.62E-02	0.08	0.2

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	ClinicalTrials.gov (NCT03701295) Pinometostat and Azacitidine in Treating Patients With Relapsed, Refractory, or Newly Diagnosed Acute Myeloid Leukemia With 11q23 Rearrangement. U.S. National Institutes of Health.
2	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
4	Potent inhibition of DOT1L as treatment of MLL-fusion leukemia. Blood. 2013 August 8; 122(6): 1017-1025.