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2-Fluoro-3-{6-[(4-fluoro-3-hydroxyphenyl)amino]pyridin-2-yl}phenol

ID: ALA4177499

Chembl Id: CHEMBL4177499

PubChem CID: 145971773

Max Phase: Preclinical

Molecular Formula: C17H12F2N2O2

Molecular Weight: 314.29

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Oc1cc(Nc2cccc(-c3cccc(O)c3F)n2)ccc1F

Standard InChI: InChI=1S/C17H12F2N2O2/c18-12-8-7-10(9-15(12)23)20-16-6-2-4-13(21-16)11-3-1-5-14(22)17(11)19/h1-9,22-23H,(H,20,21)

Standard InChI Key: XQGAHLFHBNURDN-UHFFFAOYSA-N

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

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

HSD17B1 Tchem Estradiol 17-beta-dehydrogenase 1 (2224 Activities)

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

HSD17B2 Tchem Estradiol 17-beta-dehydrogenase 2 (1671 Activities)

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

HSD17B14 Tchem 17-beta-hydroxysteroid dehydrogenase 14 (155 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: 314.29	Molecular Weight (Monoisotopic): 314.0867	AlogP: 4.18	#Rotatable Bonds: 3
Polar Surface Area: 65.38	Molecular Species: NEUTRAL	HBA: 4	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 8.01	CX Basic pKa: 4.13	CX LogP: 4.50	CX LogD: 4.40
Aromatic Rings: 3	Heavy Atoms: 23	QED Weighted: 0.68	Np Likeness Score: -0.91

1. Braun F, Bertoletti N, Möller G, Adamski J, Frotscher M, Guragossian N, Madeira Gírio PA, Le Borgne M, Ettouati L, Falson P, Müller S, Vollmer G, Heine A, Klebe G, Marchais-Oberwinkler S.. (2018) Structure-based design and profiling of novel 17β-HSD14 inhibitors., 155 [PMID:29859505] [10.1016/j.ejmech.2018.05.029]

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