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4-fluoro-N-(6-(1-methylpiperidine-4-carbonyl)pyridin-2-yl)benzamide

ID: ALA3617557

Chembl Id: CHEMBL3617557

PubChem CID: 10308815

Max Phase: Preclinical

Molecular Formula: C19H20FN3O2

Molecular Weight: 341.39

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN1CCC(C(=O)c2cccc(NC(=O)c3ccc(F)cc3)n2)CC1

Standard InChI: InChI=1S/C19H20FN3O2/c1-23-11-9-13(10-12-23)18(24)16-3-2-4-17(21-16)22-19(25)14-5-7-15(20)8-6-14/h2-8,13H,9-12H2,1H3,(H,21,22,25)

Standard InChI Key: LVHCUDPPWWXJGA-UHFFFAOYSA-N

Parent:

ALA3617557
4-fluoro-N-[6-(1-methylpiperidine-4-carbonyl)pyridin-2-yl]benzamide

HTR1F Tclin Serotonin 1f (5-HT1f) receptor (245 Activities)

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

HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)

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

HTR1F Tclin 5-HT1A/5-HT1F (15 Activities)

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

HTR1F Tclin 5-HT1B/5-HT1F (15 Activities)

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

HTR1F Tclin 5-HT1D/5-HT1F (16 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: 341.39	Molecular Weight (Monoisotopic): 341.1540	AlogP: 3.00	#Rotatable Bonds: 4
Polar Surface Area: 62.30	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 7.99	CX LogP: 3.01	CX LogD: 2.32
Aromatic Rings: 2	Heavy Atoms: 25	QED Weighted: 0.87	Np Likeness Score: -1.50

1. Zhang D, Blanco MJ, Ying BP, Kohlman D, Liang SX, Victor F, Chen Q, Krushinski J, Filla SA, Hudziak KJ, Mathes BM, Cohen MP, Zacherl D, Nelson DL, Wainscott DB, Nutter SE, Gough WH, Schaus JM, Xu YC.. (2015) Discovery of selective N-[3-(1-methyl-piperidine-4-carbonyl)-phenyl]-benzamide-based 5-HT₁ F receptor agonists: Evolution from bicyclic to monocyclic cores., 25 (19): [PMID:26271587] [10.1016/j.bmcl.2015.07.042]

Source(1):