6-chloro-2-(3-(dimethylamino)pyrrolidin-1-yl)-N-(((1S,3R)-1-hydroxy-3-methylcyclohexyl)methyl)quinoline-5-carboxamide

ID: ALA4449293

Chembl Id: CHEMBL4449293

PubChem CID: 155520870

Max Phase: Preclinical

Molecular Formula: C24H33ClN4O2

Molecular Weight: 445.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1CCC[C@@](O)(CNC(=O)c2c(Cl)ccc3nc(N4CCC(N(C)C)C4)ccc23)C1

Standard InChI:  InChI=1S/C24H33ClN4O2/c1-16-5-4-11-24(31,13-16)15-26-23(30)22-18-6-9-21(27-20(18)8-7-19(22)25)29-12-10-17(14-29)28(2)3/h6-9,16-17,31H,4-5,10-15H2,1-3H3,(H,26,30)/t16-,17?,24+/m1/s1

Standard InChI Key:  DXYPZGNOLQPKSH-PQXMGZSVSA-N

Alternative Forms

1. Parent:

   

   ALA4449293

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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: 445.01

Molecular Weight (Monoisotopic): 444.2292

AlogP: 3.70

#Rotatable Bonds: 5

Polar Surface Area: 68.70

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.85

CX Basic pKa: 9.09

CX LogP: 3.80

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.74

Np Likeness Score: -1.11

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