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54-91-1 molecular structure
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3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

ChemBase ID: 121
Molecular Formular: C10H16Br2N2O2
Molecular Mass: 356.05424
Monoisotopic Mass: 353.95785176
SMILES and InChIs

SMILES:
BrCCC(=O)N1CCN(CC1)C(=O)CCBr
Canonical SMILES:
BrCCC(=O)N1CCN(CC1)C(=O)CCBr
InChI:
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2
InChIKey:
NJBFOOCLYDNZJN-UHFFFAOYSA-N

Cite this record

CBID:121 http://www.chembase.cn/molecule-121.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one
IUPAC Traditional name
pipobroman
Brand Name
Amedel
Vercyte
Vercite, Vercyte
Synonyms
Pipobroman
CAS Number
54-91-1
PubChem SID
46506548
160963584
PubChem CID
4842
ATC CODE
L01AX02
CHEMBL
1585
Chemspider ID
4676
DrugBank ID
DB00236
KEGG ID
D00467
Unique Ingredient Identifier
6Q99RDT97R
Wikipedia Title
Pipobroman

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) 0.4107811  LogD (pH = 7.4) 0.41078132 
Log P 0.41078132  Molar Refractivity 69.4528 cm3
Polarizability 26.676641 Å3 Polar Surface Area 40.62 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 1.09  LOG S -2.2 
Solubility (Water) 2.24e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Solubility
2490 mg/L expand Show data source
Hydrophobicity(logP)
1.1 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia DrugBank DrugBank
DrugBank - DB00236 external link
Item Information
Drug Groups approved
Description An antineoplastic agent that acts by alkylation. [PubChem]
Indication For the treatment of polycythaemia vera and refractory chronic myeloid leukaemia.
Pharmacology Pipobroman is an antineoplastic agent. Specifically it is a piperazine derivative with a chemical structure close to that of many DNA alkylating agents. Pipobroman has well documented clinical activity against polycythemia vera and essential thrombocythemia.
Toxicity Symptoms of overdose include hematologic toxicity, especially with chronic overdosage.
Affected Organisms
Humans and other mammals
Absorption Well absorbed from the GI tract.
External Links
Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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