chlorambucil   Click here for help

GtoPdb Ligand ID: 7143

Synonyms: chlorbutin | Leukeran®
Approved drug PDB Ligand
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
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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
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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 Click here for help
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 Click here for help
4-{4-[bis(2-chloroethyl)amino]phenyl}butanoic acid
International Nonproprietary Names Click here for help
INN number INN
603 chlorambucil
Synonyms Click here for help
chlorbutin | Leukeran®
Database Links Click here for help
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