IROFULVEN

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 6B799IH05A

Structure
InChI Key NICJCIQSJJKZAH-AWEZNQCLSA-N
Smile CC1=C(CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChI
InChI=1S/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3,18)13(10)17/h6,16,18H,4-5,7H2,1-3H3/t14-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18O3
Molecular Weight 246.31
AlogP 1.67
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 57.53
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 18.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR DNA inhibitor PubMed PubMed PubMed PubMed PubChem
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 55 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pancreatic Neoplasms 3 D010190 ClinicalTrials
Endometrial Neoplasms 2 D016889 ClinicalTrials
Uterine Cervical Neoplasms 2 D002583 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Ovarian Neoplasms 2 D010051 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials
Lung Neoplasms 2 D008175 ClinicalTrials
Melanoma 2 D008545 ClinicalTrials
Colorectal Neoplasms 2 D015179 ClinicalTrials
Stomach Neoplasms 2 D013274 ClinicalTrials
Peritoneal Neoplasms 2 D010534 ClinicalTrials
Thyroid Neoplasms 2 D013964 ClinicalTrials
Fallopian Tube Neoplasms 2 D005185 ClinicalTrials
Kidney Neoplasms 2 D007680 ClinicalTrials
Myelodysplastic Syndromes 1 D009190 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Leukemia 1 D007938 ClinicalTrials
Liver Neoplasms 1 D008113 ClinicalTrials
Central Nervous System Neoplasms 1 D016543 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 158440-71-2
ChEBI 135002
ChEMBL CHEMBL118218
DrugBank DB05786
DrugCentral 1483
EPA CompTox DTXSID50166423
FDA SRS 6B799IH05A
PubChem 148189
SureChEMBL SCHEMBL8800
ZINC ZINC000003916310
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