Ethyl 1-[3-(2,4-dichlorobenzylcarbamoyl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-7-yl]piperidine-4-carboxylate

ID: ALA559961

Chembl Id: CHEMBL559961

PubChem CID: 44191024

Max Phase: Preclinical

Molecular Formula: C27H28Cl2FN3O4

Molecular Weight: 548.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCc2ccc(Cl)cc2Cl)cn3CC)CC1

Standard InChI:  InChI=1S/C27H28Cl2FN3O4/c1-3-32-15-20(26(35)31-14-17-5-6-18(28)11-21(17)29)25(34)19-12-22(30)24(13-23(19)32)33-9-7-16(8-10-33)27(36)37-4-2/h5-6,11-13,15-16H,3-4,7-10,14H2,1-2H3,(H,31,35)

Standard InChI Key:  FBRZJFVWQBQHLK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA559961

   Ethyl 1-[3-(2,4-dichlorobenzylcarbamoyl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-7-yl]piperidine-4-carboxylate

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

Calculated Properties

Molecular Weight: 548.44

Molecular Weight (Monoisotopic): 547.1441

AlogP: 5.18

#Rotatable Bonds: 7

Polar Surface Area: 80.64

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.87

CX LogP: 4.91

CX LogD: 4.91

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.41

Np Likeness Score: -1.59

References

1. Niedermeier S, Singethan K, Rohrer SG, Matz M, Kossner M, Diederich S, Maisner A, Schmitz J, Hiltensperger G, Baumann K, Holzgrabe U, Schneider-Schaulies J..  (2009)  A small-molecule inhibitor of Nipah virus envelope protein-mediated membrane fusion.,  52  (14): [PMID:19499921] [10.1021/jm900411s]

Source

Source(1):

• Scientific Literature