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SID17411386 ID: ALA1509727
Cas Number: 861206-47-5
PubChem CID: 3787931
Max Phase: Preclinical
Molecular Formula: C17H14FNO
Molecular Weight: 267.30
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1nc2ccccc2cc1OCc1ccc(F)cc1
Standard InChI: InChI=1S/C17H14FNO/c1-12-17(10-14-4-2-3-5-16(14)19-12)20-11-13-6-8-15(18)9-7-13/h2-10H,11H2,1H3
Standard InChI Key: UCKMAYAEGOOXBZ-UHFFFAOYSA-N
Molfile:
RDKit 2D
20 22 0 0 0 0 0 0 0 0999 V2000
-4.9936 -3.3031 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1357 -0.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7068 0.8219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0077 -0.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0077 0.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4213 -0.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4213 0.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7068 -0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7221 -0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7221 0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8502 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1357 -1.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4366 -0.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4366 0.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1357 0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8502 -2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5647 -1.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2792 -2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5647 -3.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2792 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0
2 6 1 0
2 12 1 0
3 5 1 0
3 7 2 0
4 5 1 0
4 8 1 0
4 9 2 0
5 10 2 0
6 7 1 0
6 8 2 0
7 15 1 0
9 13 1 0
10 14 1 0
11 12 1 0
11 16 2 0
11 17 1 0
13 14 2 0
16 19 1 0
17 20 2 0
18 19 2 0
18 20 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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: 267.30Molecular Weight (Monoisotopic): 267.1059AlogP: 4.26#Rotatable Bonds: 3Polar Surface Area: 22.12Molecular Species: NEUTRALHBA: 2HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 4.75CX LogP: 3.97CX LogD: 3.97Aromatic Rings: 3Heavy Atoms: 20QED Weighted: 0.71Np Likeness Score: -1.06
References 1. PubChem BioAssay data set, 2. PubChem BioAssay data set, 3. PubChem BioAssay data set, 4. 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 ]
