SEMUSTINE

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: L01AD03
UNII: 6YY7T1T567

Structure
InChI Key FVLVBPDQNARYJU-UHFFFAOYSA-N
Smile CC1CCC(NC(=O)N(CCCl)N=O)CC1
InChI
InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18ClN3O2
Molecular Weight 247.73
AlogP 2.5
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 61.77
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 16.0

Pharmacology

Action Mechanism of Action Reference
CROSS-LINKING AGENT DNA cross-linking agent PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 101

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Glioblastoma 3 D005909 ClinicalTrials
Colorectal Neoplasms 3 D015179 ClinicalTrials
Graft vs Host Disease 3 D006086 ClinicalTrials

Related Entries

MCS

Cross References

Resources Reference
CAS NUMBER 13909-09-6
ChEBI 6863
ChEMBL CHEMBL12948
EPA CompTox DTXSID8031603
FDA SRS 6YY7T1T567
KEGG C07640
PubChem 5198
SureChEMBL SCHEMBL4500
ZINC ZINC000003874951
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