General Information of the Compound
Compound ID
CP0507152
Compound Name
4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;dihydrochloride
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Synonyms
(S)-4-(2-amino-2-carboxyethyl)-N,N-bis(2-chloroethyl)aniline oxide di
2-Amino-3-(4'-N,N-bis(2-chloroethyl)amino)phenylpropionic acid N-oxide
2675AH
4-[Bis(2-chloroethyl)oxidoamino]-L-phenylalanine
685898-44-6
AKOS030231369
C13H18Cl2N2O3.2ClH
CS-5164
DTXSID00218688
HY-10231
KB-80169
L-Phenylalanine, 4-(bis(2-chloroethyl)oxidoamino)-, dihydrochloride
Melphalan N-Oxide Impurity HCl
MolPort-035-789-733
PX 478
PX-478
PX-478 2HCl
PX-478 dihydrochloride
PX478
SCHEMBL18548830
T23U22X160
UNII-T23U22X160
Z-3209
s7612
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Structure
Formula
C13H20Cl4N2O3
Molecular Weight
394.126
Canonical SMILES
Cl.Cl.N[C@@H](Cc1ccc(cc1)[N+]([O-])(CCCl)CCCl)C(O)=O
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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
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InChIKey
GIGCDIVNDFQKRA-LTCKWSDVSA-N
Physicochemical Property
logP
2.7673
Rotatable Bonds
8
Heavy Atom Count
22
Polar Areas
86.38
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
22

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 11234794
SID: 123055343
ChEMBL ID
CHEMBL4061538
DrugBank ID
DB06082
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02791, Hypoxia-inducible factor 1-alpha
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 20200 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( PX-478 )
Drug Name PX-478
Indication
Solid tumour/cancer
Phase 1
Target(s)
Hypoxia-inducible factor 1 alpha (HIF-1A)
 Target Info 
Inhibitor