2-(4-(trifluoromethyl)phenyl)quinolin-8-yl heptanoate

ID: ALA4462379

Chembl Id: CHEMBL4462379

PubChem CID: 155529330

Max Phase: Preclinical

Molecular Formula: C23H22F3NO2

Molecular Weight: 401.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCC(=O)Oc1cccc2ccc(-c3ccc(C(F)(F)F)cc3)nc12

Standard InChI:  InChI=1S/C23H22F3NO2/c1-2-3-4-5-9-21(28)29-20-8-6-7-17-12-15-19(27-22(17)20)16-10-13-18(14-11-16)23(24,25)26/h6-8,10-15H,2-5,9H2,1H3

Standard InChI Key:  GMSCRPHKTKOPLW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4462379

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 401.43

Molecular Weight (Monoisotopic): 401.1603

AlogP: 6.80

#Rotatable Bonds: 7

Polar Surface Area: 39.19

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.85

CX LogP: 7.13

CX LogD: 7.13

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.25

Np Likeness Score: -0.81

References

1. Qiu MN, Wang F, Chen SY, Wang PC, Fu YH, Liu YY, Wang X, Wang FB, Wang C, Yang HW, Wu Y, Zhu SY, Zhou HB, Chen WM, Lin J, Zheng JX, Sun PH..  (2019)  Novel 2, 8-bit derivatives of quinolines attenuate Pseudomonas aeruginosa virulence and biofilm formation.,  29  (5): [PMID:30630718] [10.1016/j.bmcl.2018.12.068]

Source

Source(1):

• Scientific Literature