Details of the Drug

General Information of Drug (ID: DMCP7SD)

Drug Name

Seclidemstat

Synonyms

UNII-TYH386V3WJ; SP-2577; TYH386V3WJ; 1423715-37-0; SP2577; CHEMBL4297641; SCHEMBL14697017; SCHEMBL14697019; EX-A3574; s6722; BS-15371; HY-103713; CS-0039281; Benzoic acid, 3-((4-methyl-1-piperazinyl)sulfonyl)-, (2E)-2-(1-(5-chloro-2-hydroxyphenyl)ethylidene)hydrazide

Indication

Disease Entry	ICD 11	Status	REF
Ewing sarcoma	2B52	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

450.9

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C20H23ClN4O4S
IUPAC Name: N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
Canonical SMILES: C/C(=N\\NC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCN(CC2)C)/C3=C(C=CC(=C3)Cl)O
InChI: InChI=1S/C20H23ClN4O4S/c1-14(18-13-16(21)6-7-19(18)26)22-23-20(27)15-4-3-5-17(12-15)30(28,29)25-10-8-24(2)9-11-25/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,27)/b22-14+
InChIKey: MVSQDUZRRVBYLA-HYARGMPZSA-N

Cross-matching ID

PubChem CID: 135565033
CAS Number: 1423715-37-0
UNII: TYH386V3WJ
DrugBank ID: DB17117
TTD ID: DCWT40

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Lysine-specific histone demethylase 1 (LSD)	TTNR0UQ	KDM1A_HUMAN	Inhibitor	[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

Ewing sarcoma

ICD Disease Classification

2B52

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Lysine-specific histone demethylase 1 (LSD)	DTT	KDM1A	1.51E-76	0.51	1.91

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT03600649) Clinical Trial of SP-2577 (Seclidemstat) in Patients With Relapsed or Refractory Ewing or Ewing-related Sarcomas. U.S. National Institutes of Health.
2	Scaffolding LSD1 Inhibitors Impair NK Cell Metabolism and Cytotoxic Function Through Depletion of Glutathione. Front Immunol. 2020 Sep 17;11:2196.