4-(1-Hexyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamido)benzoic acid

ID: ALA3971451

Chembl Id: CHEMBL3971451

PubChem CID: 57331381

Max Phase: Preclinical

Molecular Formula: C23H24N2O5

Molecular Weight: 408.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)O)cc2)c(O)c2ccccc21

Standard InChI:  InChI=1S/C23H24N2O5/c1-2-3-4-7-14-25-18-9-6-5-8-17(18)20(26)19(22(25)28)21(27)24-16-12-10-15(11-13-16)23(29)30/h5-6,8-13,26H,2-4,7,14H2,1H3,(H,24,27)(H,29,30)

Standard InChI Key:  AXXMRDVYSRUCIM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3971451

   4-(1-Hexyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamido)benzoic acid

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: 408.45

Molecular Weight (Monoisotopic): 408.1685

AlogP: 4.24

#Rotatable Bonds: 8

Polar Surface Area: 108.63

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.14

CX Basic pKa: ┄

CX LogP: 3.60

CX LogD: -0.86

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -0.75

References

1. Manetti F, Petricci E, Gabrielli A, Mann A, Faure H, Gorojankina T, Brasseur L, Hoch L, Ruat M, Taddei M..  (2016)  Design, synthesis and biological characterization of a new class of osteogenic (1H)-quinolone derivatives.,  121  [PMID:27429255] [10.1016/j.ejmech.2016.05.062]

Source

Source(1):

• Scientific Literature