ANTROQUINONOL

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: AX9P92T7JZ

Structure
InChI Key LJTSIMVOOOLKOL-FNRDIUJOSA-N
Smile COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O
InChI
InChI=1S/C24H38O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,19-20,22,26H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+/t19-,20-,22-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H38O4
Molecular Weight 390.56
AlogP 5.5
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 55.76
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 2986 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia, Myeloid, Acute 2 D015470 ClinicalTrials
Dermatitis, Atopic 2 D003876 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Hyperlipidemias 2 D006949 ClinicalTrials
Severe Acute Respiratory Syndrome 2 D045169 ClinicalTrials
Hepatitis B, Chronic 2 D019694 ClinicalTrials
Hepatitis B, Chronic 2 D019694 ClinicalTrials
Pancreatic Neoplasms 1 D010190 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 1010081-09-0
ChEBI 65415
ChEMBL CHEMBL3235620
DrugBank DB12326
FDA SRS AX9P92T7JZ
PubChem 24875259
SureChEMBL SCHEMBL16919581
ZINC ZINC000087529312
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