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

ID: ALA4073299

Chembl Id: CHEMBL4073299

PubChem CID: 137640537

Max Phase: Preclinical

Molecular Formula: C25H27ClN4O3S

Molecular Weight: 499.04

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1

Standard InChI:  InChI=1S/C25H27ClN4O3S/c1-18-4-7-20(8-5-18)34(32,33)30-12-2-3-24(30)25(31)29-15-13-28(14-16-29)23-10-11-27-22-17-19(26)6-9-21(22)23/h4-11,17,24H,2-3,12-16H2,1H3/t24-/m1/s1

Standard InChI Key:  RDADLKHGMCMNBX-XMMPIXPASA-N

Alternative Forms

1. Parent:

   

   ALA4073299

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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: 499.04

Molecular Weight (Monoisotopic): 498.1492

AlogP: 3.70

#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: 3.78

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.55

Np Likeness Score: -1.76

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