3-(4-Phenylbutyl)chroman

ID: ALA4099727

Chembl Id: CHEMBL4099727

PubChem CID: 137660027

Max Phase: Preclinical

Molecular Formula: C19H22O

Molecular Weight: 266.38

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  c1ccc(CCCCC2COc3ccccc3C2)cc1

Standard InChI:  InChI=1S/C19H22O/c1-2-8-16(9-3-1)10-4-5-11-17-14-18-12-6-7-13-19(18)20-15-17/h1-3,6-9,12-13,17H,4-5,10-11,14-15H2

Standard InChI Key:  ILAIWDDFVJARIL-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4099727

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Associated Targets(Human)

HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

rhinovirus A1B (360 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
rhinovirus B14 (1052 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: 266.38Molecular Weight (Monoisotopic): 266.1671AlogP: 4.65#Rotatable Bonds: 5
Polar Surface Area: 9.23Molecular Species: NEUTRALHBA: 1HBD:
#RO5 Violations: HBA (Lipinski): 1HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 5.58CX LogD: 5.58
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.72Np Likeness Score: 0.41

References

1. Conti C, Proietti Monaco L, Desideri N..  (2017)  3-Phenylalkyl-2H-chromenes and -chromans as novel rhinovirus infection inhibitors.,  25  (7): [PMID:28242170] [10.1016/j.bmc.2017.02.012]

Source