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

ID: ALA4080250

Chembl Id: CHEMBL4080250

PubChem CID: 137647815

Max Phase: Preclinical

Molecular Formula: C24H24Cl2N4O3S

Molecular Weight: 519.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C([C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1

Standard InChI:  InChI=1S/C24H24Cl2N4O3S/c25-17-3-6-19(7-4-17)34(32,33)30-11-1-2-23(30)24(31)29-14-12-28(13-15-29)22-9-10-27-21-16-18(26)5-8-20(21)22/h3-10,16,23H,1-2,11-15H2/t23-/m1/s1

Standard InChI Key:  HVLUVIUUBRGZTB-HSZRJFAPSA-N

Alternative Forms

1. Parent:

   

   ALA4080250

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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: 519.45

Molecular Weight (Monoisotopic): 518.0946

AlogP: 4.04

#Rotatable Bonds: 4

Polar Surface Area: 73.82

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.18

CX LogP: 3.87

CX LogD: 3.68

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.52

Np Likeness Score: -1.69

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