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N-(2,3-difluoro-4-(4-hydroxyphenoxy)phenyl)-3-methoxybenzamide

ID: ALA4174266

Chembl Id: CHEMBL4174266

PubChem CID: 145951668

Max Phase: Preclinical

Molecular Formula: C20H15F2NO4

Molecular Weight: 371.34

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)c(F)c2F)c1

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

Standard InChI Key: GDAITBQZTPZWTM-UHFFFAOYSA-N

PC-3 (62116 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AR Tclin Androgen Receptor (11781 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ar Androgen Receptor (399 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 371.34	Molecular Weight (Monoisotopic): 371.0969	AlogP: 4.72	#Rotatable Bonds: 5
Polar Surface Area: 67.79	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.66	CX Basic pKa: ┄	CX LogP: 4.39	CX LogD: 4.39
Aromatic Rings: 3	Heavy Atoms: 27	QED Weighted: 0.68	Np Likeness Score: -1.00

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]

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