Details of the Drug

General Information of Drug (ID: DME0NO8)

Drug Name

PYZD-4409

Indication

Disease Entry	ICD 11	Status	REF
leukaemia	2A60-2B33	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

351.67

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C14H7ClFN3O5
IUPAC Name: (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione
Canonical SMILES: C1=CC(=C(C=C1N2C(=O)/C(=C\\C3=CC=C(O3)[N+](=O)[O-])/C(=O)N2)Cl)F
InChI: InChI=1S/C14H7ClFN3O5/c15-10-5-7(1-3-11(10)16)18-14(21)9(13(20)17-18)6-8-2-4-12(24-8)19(22)23/h1-6H,(H,17,20)/b9-6-
InChIKey: MSYMKEYWUWVZQY-TWGQIWQCSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Ubiquitin-activating enzyme E1 (UBAE1)	TTXHWA7	UBA1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	The ubiquitin-activating enzyme E1 as a therapeutic target for the treatment of leukemia and multiple myeloma. Blood. 2010 Mar 18;115(11):2251-9.