(S)-6-chloro-N-((4,4-difluorocyclohexyl)methyl)-2-(3-fluoropyrrolidin-1-yl)quinoline-5-carboxamide

ID: ALA4453785

Chembl Id: CHEMBL4453785

PubChem CID: 118566570

Max Phase: Preclinical

Molecular Formula: C21H23ClF3N3O

Molecular Weight: 425.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC[C@H](F)C3)ccc12

Standard InChI:  InChI=1S/C21H23ClF3N3O/c22-16-2-3-17-15(1-4-18(27-17)28-10-7-14(23)12-28)19(16)20(29)26-11-13-5-8-21(24,25)9-6-13/h1-4,13-14H,5-12H2,(H,26,29)/t14-/m0/s1

Standard InChI Key:  PYQGFKNDEHIFLC-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA4453785

   6-Chloro-2-((S)-3-fluoropyrrolidin-1-yl)-quinoline-5-carboxylic acid (4,4-difluoro-cyclohexylmethyl)-amide

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: 425.88

Molecular Weight (Monoisotopic): 425.1482

AlogP: 4.99

#Rotatable Bonds: 4

Polar Surface Area: 45.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.56

CX LogP: 4.26

CX LogD: 4.26

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.75

Np Likeness Score: -1.30

References

1. Xiao Y, Karra S, Goutopoulos A, Morse NT, Zhang S, Dhanabal M, Tian H, Seenisamy J, Jayadevan J, Caldwell R, Potnick J, Bleich M, Chekler E, Sherer B, Sriraman V..  (2019)  Synthesis and SAR development of quinoline analogs as novel P2X7 receptor antagonists.,  29  (13): [PMID:31031055] [10.1016/j.bmcl.2019.04.033]

Source

Source(1):

• Scientific Literature