carmustine   

GtoPdb Ligand ID: 6800

Synonyms: BiCNU® | Carustine®
carmustine is an approved drug (FDA (1977), EMA (2003))
Compound class: Synthetic organic
Comment: A glutathione reductase inhibitor, DNA/RNA inhibitor.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 61.77
Molecular weight 213.01
XLogP 0.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES ClCCNC(=O)N(CCCl)N=O
Isomeric SMILES ClCCNC(=O)N(CCCl)N=O
InChI InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)
InChI Key DLGOEMSEDOSKAD-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1977), EMA (2003))
IUPAC Name
1,3-bis(2-chloroethyl)-3-nitrosourea
International Nonproprietary Names
INN number INN
2959 carmustine
Synonyms
BiCNU® | Carustine®
Database Links
CAS Registry No. 154-93-8
ChEMBL Ligand CHEMBL513
DrugBank Ligand DB00262
DrugCentral Ligand 512
GtoPdb PubChem SID 178103406
PubChem CID 2578
Search Google for chemical match using the InChIKey DLGOEMSEDOSKAD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone DLGOEMSEDOSKAD
Search PubMed clinical trials carmustine
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Search UniChem for chemical match using the InChIKey DLGOEMSEDOSKAD-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone DLGOEMSEDOSKAD
Wikipedia Carmustine