1-(7-(2,4-dichlorophenyl)-5-fluoro-2,3-dihydrobenzofuran-2-yl)-N-methylmethanamine

ID: ALA5266140

Chembl Id: CHEMBL5266140

Max Phase: Preclinical

Molecular Formula: C16H14Cl2FNO

Molecular Weight: 326.20

Associated Items:

Names and Identifiers

Canonical SMILES:  CNCC1Cc2cc(F)cc(-c3ccc(Cl)cc3Cl)c2O1

Standard InChI:  InChI=1S/C16H14Cl2FNO/c1-20-8-12-5-9-4-11(19)7-14(16(9)21-12)13-3-2-10(17)6-15(13)18/h2-4,6-7,12,20H,5,8H2,1H3

Standard InChI Key:  LYHHUZTWGZOEKQ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5266140

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Associated Targets(Human)

AQP1 Tbio Aquaporin-1 (12 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 326.20Molecular Weight (Monoisotopic): 325.0436AlogP: 4.32#Rotatable Bonds: 3
Polar Surface Area: 21.26Molecular Species: BASEHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.60CX LogP: 4.55CX LogD: 2.38
Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.91Np Likeness Score: -0.75

References

1. Titko T, Perekhoda L, Drapak I, Tsapko Y..  (2020)  Modern trends in diuretics development.,  208  [PMID:33007663] [10.1016/j.ejmech.2020.112855]

Source