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)

HEp-2 (3859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Respiratory syncytial virus (3434 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 379.44Molecular Weight (Monoisotopic): 379.1696AlogP: 3.67#Rotatable Bonds: 6
Polar 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: 3.84
Aromatic 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]

Source