N-(3,5-difluoro-4-(4-hydroxyphenoxy)phenyl)-3-methoxybenzamide

ID: ALA4174659

Chembl Id: CHEMBL4174659

PubChem CID: 145951055

Max Phase: Preclinical

Molecular Formula: C20H15F2NO4

Molecular Weight: 371.34

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cccc(C(=O)Nc2cc(F)c(Oc3ccc(O)cc3)c(F)c2)c1

Standard InChI:  InChI=1S/C20H15F2NO4/c1-26-16-4-2-3-12(9-16)20(25)23-13-10-17(21)19(18(22)11-13)27-15-7-5-14(24)6-8-15/h2-11,24H,1H3,(H,23,25)

Standard InChI Key:  SRAPZUMSDHQCDQ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4174659

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Associated Targets(Human)

PC-3 (62116 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AR Tclin Androgen Receptor (11781 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Ar Androgen Receptor (399 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: 371.34Molecular Weight (Monoisotopic): 371.0969AlogP: 4.72#Rotatable Bonds: 5
Polar Surface Area: 67.79Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 9.63CX Basic pKa: CX LogP: 4.39CX LogD: 4.39
Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.68Np Likeness Score: -0.96

References

1. Kazui Y, Fujii S, Yamada A, Ishigami-Yuasa M, Kagechika H, Tanatani A..  (2018)  Structure-activity relationship of novel (benzoylaminophenoxy)phenol derivatives as anti-prostate cancer agents.,  26  (18): [PMID:30228001] [10.1016/j.bmc.2018.09.008]

Source