CALANOLIDE A

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: S5A9TQN46W

Structure
InChI Key NIDRYBLTWYFCFV-UHFFFAOYSA-N
Smile CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)C(C)C3O
InChI
InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H26O5
Molecular Weight 370.45
AlogP 4.38
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 68.9
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
320-970 320-20000 - - 0
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A2A subfamily
- 320-10100 - - 83.9-97.4
Enzyme Transferase
- - - - 16
Enzyme
320-970 320-20000 - - 83.9-97.4
Unclassified protein
- 20300 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
HIV Infections 1 D015658 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 142632-32-4
ChEMBL CHEMBL270362
FDA SRS S5A9TQN46W
PubChem 1201
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