Ethyl 6-(3-(4-methoxyphenyl)chroman-7-yloxy)hexanoate

ID: ALA4218584

Chembl Id: CHEMBL4218584

PubChem CID: 145967788

Max Phase: Preclinical

Molecular Formula: C24H30O5

Molecular Weight: 398.50

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC(=O)CCCCCOc1ccc2c(c1)OCC(c1ccc(OC)cc1)C2

Standard InChI:  InChI=1S/C24H30O5/c1-3-27-24(25)7-5-4-6-14-28-22-13-10-19-15-20(17-29-23(19)16-22)18-8-11-21(26-2)12-9-18/h8-13,16,20H,3-7,14-15,17H2,1-2H3

Standard InChI Key:  ANJHCGLMGPLEJO-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4218584

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Associated Targets(non-human)

Esr2 Estrogen receptor beta (51 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: 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: 398.50Molecular Weight (Monoisotopic): 398.2093AlogP: 4.92#Rotatable Bonds: 10
Polar Surface Area: 53.99Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 4.88CX LogD: 4.88
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.42Np Likeness Score: 0.23

References

1.  (2016)  (12): [10.1039/C6MD00469E]

Source