Ethyl-1-ethyl-6-fluoro-7-(hexanamido)-1,4-dihydro-4-oxoquinoline-3-carboxylate

ID: ALA3746328

Chembl Id: CHEMBL3746328

PubChem CID: 127037944

Max Phase: Preclinical

Molecular Formula: C20H25FN2O4

Molecular Weight: 376.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCC(=O)Nc1cc2c(cc1F)c(=O)c(C(=O)OCC)cn2CC

Standard InChI:  InChI=1S/C20H25FN2O4/c1-4-7-8-9-18(24)22-16-11-17-13(10-15(16)21)19(25)14(12-23(17)5-2)20(26)27-6-3/h10-12H,4-9H2,1-3H3,(H,22,24)

Standard InChI Key:  BDJNPPLZBONHTD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3746328

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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: 376.43

Molecular Weight (Monoisotopic): 376.1798

AlogP: 3.86

#Rotatable Bonds: 8

Polar Surface Area: 77.40

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.66

CX Basic pKa:

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -1.24

References

1. Venepally V, Prasad RB, Poornachandra Y, Kumar CG, Jala RC..  (2016)  Synthesis of novel ethyl 1-ethyl-6-fluoro-7-(fatty amido)-1,4-dihydro-4-oxoquinoline-3-carboxylate derivatives and their biological evaluation.,  26  (2): [PMID:26646219] [10.1016/j.bmcl.2015.11.063]

Source

Source(1):

• Scientific Literature