(R)-(4-(7-chloroquinolin-4-yl)piperazin-1-yl)(1-(phenylsulfonyl)pyrrolidin-2-yl)methanone

ID: ALA4093969

Chembl Id: CHEMBL4093969

PubChem CID: 39122006

Max Phase: Preclinical

Molecular Formula: C24H25ClN4O3S

Molecular Weight: 485.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C([C@H]1CCCN1S(=O)(=O)c1ccccc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1

Standard InChI:  InChI=1S/C24H25ClN4O3S/c25-18-8-9-20-21(17-18)26-11-10-22(20)27-13-15-28(16-14-27)24(30)23-7-4-12-29(23)33(31,32)19-5-2-1-3-6-19/h1-3,5-6,8-11,17,23H,4,7,12-16H2/t23-/m1/s1

Standard InChI Key:  OEDZBNOFABSVFY-HSZRJFAPSA-N

Alternative Forms

1. Parent:

   

   ALA4093969

   [(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methanone

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: 485.01

Molecular Weight (Monoisotopic): 484.1336

AlogP: 3.39

#Rotatable Bonds: 4

Polar Surface Area: 73.82

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.18

CX LogP: 3.26

CX LogD: 3.07

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -1.75

References

1. Ansari MF, Hayat F, Inam A, Kathrada F, van Zyl RL, Coetzee M, Ahmad K, Shin D, Azam A..  (2017)  New antiprotozoal agents: Synthesis and biological evaluation of different 4-(7-chloroquinolin-4-yl) piperazin-1-yl)pyrrolidin-2-yl)methanone derivatives.,  27  (3): [PMID:28027871] [10.1016/j.bmcl.2016.12.043]

Source

Source(1):

• Scientific Literature