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 8
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 4
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
CAS Number
685898-44-6
DrugBank ID
DB06082
TTD ID
D06ZVO

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) Jump to Detail Molecular Interaction Atlas of This Drug

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.