CHLORAMBUCIL

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01AA02
UNII 18D0SL7309
EPA CompTox DTXSID7020263

Structure

InChI Key JCKYGMPEJWAADB-UHFFFAOYSA-N
Smiles O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H19Cl2NO2
Molecular Weight 304.22
AlogP 3.38
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 40.54
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 19.0

Pharmacology

Mechanism of Action Action Reference
DNA inhibitor INHIBITOR ISBN
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 44
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- - - - 23
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 66-123.94
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- 36-600 - - 102.73-123.94
Gallus gallus
- - - - 33
Homo sapiens
- 26.4-943 - - 45-66
Mus musculus
- - - - 30-77.38
unidentified
- - - - 23

Related Entries

Cross References

Resources Reference
ChEBI 28830
ChEMBL CHEMBL515
DrugBank DB00291
DrugCentral 588
FDA SRS 18D0SL7309
Human Metabolome Database HMDB0014436
Guide to Pharmacology 7143
KEGG C06900
PDB CBL
PharmGKB PA448926
PubChem 2708
SureChEMBL SCHEMBL4308
ZINC ZINC000000001115
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