chlorambucil   

GtoPdb Ligand ID: 7143

Synonyms: chlorbutin | Leukeran®
chlorambucil is an approved drug (FDA (1957))
Compound class: Synthetic organic
Comment: Chlorambucil is a DNA alkylating agent.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 40.54
Molecular weight 303.08
XLogP 3.93
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl
Isomeric SMILES ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl
InChI InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)
InChI Key JCKYGMPEJWAADB-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1957))
WHO Essential Medicine WHO Model List of Essential Medicines (21st List, 2019). Access PDF version.
IUPAC Name
4-{4-[bis(2-chloroethyl)amino]phenyl}butanoic acid
International Nonproprietary Names
INN number INN
603 chlorambucil
Synonyms
chlorbutin | Leukeran®
Database Links
CAS Registry No. 305-03-3
ChEMBL Ligand CHEMBL515
DrugBank Ligand DB00291
DrugCentral Ligand 588
GtoPdb PubChem SID 178103719
PubChem CID 2708
RCSB PDB Ligand CBL
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Wikipedia Chlorambucil