1-(3-fluorophenyl)-3-propyl-1H-pyrazol-5-yl 2-fluorobenzoate

Names and Identifiers

Canonical SMILES: CCCc1cc(OC(=O)c2ccccc2F)n(-c2cccc(F)c2)n1

Standard InChI: InChI=1S/C19H16F2N2O2/c1-2-6-14-12-18(23(22-14)15-8-5-7-13(20)11-15)25-19(24)16-9-3-4-10-17(16)21/h3-5,7-12H,2,6H2,1H3

Standard InChI Key: QLIOVDVMLQGCBA-UHFFFAOYSA-N

Molfile:

     RDKit          2D

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   -0.0383   -3.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742   -2.3662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -2.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -3.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -3.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   -3.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649   -2.5006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671   -1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7977   -1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762   -4.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -5.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -6.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227   -1.0497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0
  1  2  2  0
  3  7  1  0
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  3  4  2  0
  4  8  1  0
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 17 18  1  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
 20 21  2  0
 21 16  1  0
 15 16  1  0
  2  3  1  0
 13 22  1  0
 10 11  1  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
  5  6  2  0
 18 25  1  0
M  END

Alternative Forms

Parent:

ALA1222380
[2-(3-Fluorophenyl)-5-propyl-pyrazol-3-yl] 2-fluorobenzoate

Associated Targets(Human)

HTT Tchem Huntingtin (19182 Activities)

Discover Target: HTT

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

Associated Targets(non-human)

Brain (4256 Activities)

Explore this target

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

Molecule Features

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

Drug Indications

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

Mechanisms of Action

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

Calculated Properties

Molecular Weight: 342.35	Molecular Weight (Monoisotopic): 342.1180	AlogP: 4.32	#Rotatable Bonds: 5
Polar Surface Area: 44.12	Molecular Species: NEUTRAL	HBA: 4	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 2.01	CX LogP: 5.37	CX LogD: 5.37
Aromatic Rings: 3	Heavy Atoms: 25	QED Weighted: 0.65	Np Likeness Score: -1.76

References

1. Varma H, Voisine C, DeMarco CT, Cattaneo E, Lo DC, Hart AC, Stockwell BR.. (2007) Selective inhibitors of death in mutant huntingtin cells., 3 (2): [PMID:17195849] [10.1038/nchembio852]
2. Dechering K; Duffey M. (2022) Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out, [10.6019/CHEMBL4888484]
3. Ahamad S, Bhat SA.. (2022) The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease., 65 (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799]

Source

Source(2):