SID50085466

ID: ALA1730629

Chembl Id: CHEMBL1730629

Cas Number: 73565-87-4

PubChem CID: 3640

Max Phase: Preclinical

Molecular Formula: C21H30O5

Molecular Weight: 362.47

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO

Standard InChI:  InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3

Standard InChI Key:  JYGXADMDTFJGBT-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ERG Tbio Transcriptional regulator ERG (5589 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Luciferin 4-monooxygenase (162 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 362.47Molecular Weight (Monoisotopic): 362.2093AlogP: 1.78#Rotatable Bonds: 2
Polar Surface Area: 94.83Molecular Species: NEUTRALHBA: 5HBD: 3
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 12.59CX Basic pKa: CX LogP: 1.28CX LogD: 1.28
Aromatic Rings: Heavy Atoms: 26QED Weighted: 0.70Np Likeness Score: 2.41

References

1. PubChem BioAssay data set, 
2. PubChem BioAssay data set, 

Source

Source(1):