Details of the Drug

General Information of Drug (ID: DM4AU8K)

Drug Name

PX-478

Synonyms

PX-478; 685898-44-6; PX-478 2HCl; UNII-T23U22X160; PX478; PX 478; Melphalan N-Oxide Impurity HCl; T23U22X160; 4-[Bis(2-chloroethyl)oxidoamino]-L-phenylalanine; PX-478 dihydrochloride; SCHEMBL18548830; C13H18Cl2N2O3.2ClH; DTXSID00218688; MolPort-035-789-733; 2675AH; s7612; 2-Amino-3-(4'-N,N-bis(2-chloroethyl)amino)phenylpropionic acid N-oxide; AKOS030231369; CS-5164; HY-10231; KB-80169; Z-3209; L-Phenylalanine, 4-(bis(2-chloroethyl)oxidoamino)-, dihydrochloride; (S)-4-(2-amino-2-carboxyethyl)-N,N-bis(2-chloroethyl)aniline oxide di

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1	[1]

Therapeutic Class

Anticancer Agents

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

394.1

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Chemical Identifiers

Formula: C13H20Cl4N2O3
IUPAC Name: 4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;dihydrochloride
Canonical SMILES: C1=CC(=CC=C1C[C@@H](C(=O)O)N)[N+](CCCl)(CCCl)[O-].Cl.Cl
InChI: InChI=1S/C13H18Cl2N2O3.2ClH/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;;/h1-4,12H,5-9,16H2,(H,18,19);2*1H/t12-;;/m0../s1
InChIKey: GIGCDIVNDFQKRA-LTCKWSDVSA-N

Cross-matching ID

PubChem CID: 11234794
ChEBI ID: CHEMBL4061538
CAS Number: 685898-44-6
UNII: T23U22X160
DrugBank ID: DB06082
TTD ID: D06ZVO

Drug-Molecule Activity Atlas (DMA)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Hypoxia-inducible factor 1 alpha (HIF-1A)	TTQHWNA	HIF1A_HUMAN	Inhibitor	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	ClinicalTrials.gov (NCT00522652) Phase I Trial of PX-478. U.S. National Institutes of Health.
2	The selective hypoxia inducible factor-1 inhibitor PX-478 provides in vivo radiosensitization through tumor stromal effects. Mol Cancer Ther. 2009 Apr;8(4):947-58.