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N-(4-fluorobenzyl)-2-((2-(pyrrolidin-1-yl)quinolin-8-yl)oxy)acetamide ID: ALA4744107
Cas Number: 921853-27-2
PubChem CID: 18570656
Max Phase: Preclinical
Molecular Formula: C22H22FN3O2
Molecular Weight: 379.44
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(COc1cccc2ccc(N3CCCC3)nc12)NCc1ccc(F)cc1
Standard InChI: InChI=1S/C22H22FN3O2/c23-18-9-6-16(7-10-18)14-24-21(27)15-28-19-5-3-4-17-8-11-20(25-22(17)19)26-12-1-2-13-26/h3-11H,1-2,12-15H2,(H,24,27)
Standard InChI Key: FNZXHHUFTLRAGO-UHFFFAOYSA-N
Molfile:
RDKit 2D
28 31 0 0 0 0 0 0 0 0999 V2000
13.5772 -1.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5760 -2.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2841 -3.0857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2823 -1.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9909 -1.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9917 -2.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7002 -3.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4085 -2.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4037 -1.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6946 -1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8684 -3.0821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1221 -2.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5748 -3.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9829 -4.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7823 -3.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7019 -3.8969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4104 -4.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1173 -3.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8259 -4.3011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.5327 -3.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1156 -3.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2413 -4.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2401 -5.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9478 -5.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6556 -5.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6513 -4.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9430 -3.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3647 -5.5178 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 6 2 0
5 4 2 0
4 1 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 11 1 0
2 11 1 0
7 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
18 21 2 0
20 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 22 1 0
25 28 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 379.44Molecular Weight (Monoisotopic): 379.1696AlogP: 3.67#Rotatable Bonds: 6Polar Surface Area: 54.46Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.52CX Basic pKa: 4.01CX LogP: 3.84CX LogD: 3.84Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.71Np Likeness Score: -2.00
References 1. Wang M,Zhang G,Zhao J,Cheng N,Wang Y,Fu Y,Zheng Y,Wang J,Zhu M,Cen S,He J,Wang Y. (2021) Synthesis and antiviral activity of a series of novel quinoline derivatives as anti-RSV or anti-IAV agents., 214 [PMID:33571829 ] [10.1016/j.ejmech.2021.113208 ]