Details of the Drug

General Information of Drug (ID: DMI69E5)

Drug Name

DS-3201b

Synonyms

Valemetostat; 1809336-39-7; UNII-60RD0234VE; 60RD0234VE; 1809336-39-7 (free base); DS-3201; (2R)-7-chloro-2-[trans-4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide; Valemetostat 2HCl; Valemetostat [INN]; Valemetostat (DS-3201); CHEMBL4597193; EZH1/2 inhibitor DS-3201; SCHEMBL18393626; SCHEMBL18393627; SCHEMBL18639210; EX-A3423; DS3201; NSC813381; s8926; NSC-813381; HY-109108; CS-0039740; D11551

Indication

Disease Entry	ICD 11	Status	REF
T-cell leukaemia	2A90	Phase 2	[1]
Small-cell lung cancer	2C25.Y	Phase 1/2	[2]
Acute lymphoblastic leukaemia	2A85	Phase 1	[3]
Acute myeloid leukaemia	2A60	Phase 1	[3]
Renal cell carcinoma	2C90	Phase 1	[4]
Urothelial carcinoma	2C92.0	Phase 1	[4]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

488

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C26H34ClN3O4
IUPAC Name: (2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
Canonical SMILES: CC1=CC(=C(C(=O)N1)CNC(=O)C2=CC(=C3C(=C2C)O[C@@](O3)(C)C4CCC(CC4)N(C)C)Cl)C
InChI: InChI=1S/C26H34ClN3O4/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32)/t17?,18?,26-/m1/s1
InChIKey: SSDRNUPMYCFXGM-ZZHSESOFSA-N

Cross-matching ID

PubChem CID: 126481870
CAS Number: 1809336-39-7
TTD ID: DNM79H

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
Enhancer of zeste homolog 1 (EZH1)	TTNJA0C	EZH1_HUMAN	Inhibitor	[5]
Enhancer of zeste homolog 2 (EZH2)	TT9MZCQ	EZH2_HUMAN	Inhibitor	[5]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	ClinicalTrials.gov (NCT04102150) Valemetostat Tosylate (DS-3201b) Phase 2 Study in Relapsed or Refractory Adult T-cell Leukemia/Lymphoma. U.S. National Institutes of Health.
2	ClinicalTrials.gov (NCT03879798) DS-3201b and Irinotecan for Patients With Recurrent Small Cell Lung Cancer. U.S. National Institutes of Health.
3	ClinicalTrials.gov (NCT03110354) DS-3201b for Acute Myelogenous Leukemia (AML) or Acute Lymphocytic Leukemia (ALL). U.S. National Institutes of Health.
4	ClinicalTrials.gov (NCT04388852) DS3201 and Ipilimumab for the Treatment of Metastatic Prostate, Urothelial and Renal Cell Cancers. U.S. National Institutes of Health.
5	Development of new agents for peripheral T-cell lymphoma. Expert Opin Biol Ther. 2019 Mar;19(3):197-209.