(R)-(4-(7-chloroquinolin-4-yl)piperazin-1-yl)(1-(2,5-dichlorophenylsulfonyl)pyrrolidin-2-yl)methanone

ID: ALA4088130

Chembl Id: CHEMBL4088130

PubChem CID: 137643670

Max Phase: Preclinical

Molecular Formula: C24H23Cl3N4O3S

Molecular Weight: 553.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C([C@H]1CCCN1S(=O)(=O)c1cc(Cl)ccc1Cl)N1CCN(c2ccnc3cc(Cl)ccc23)CC1

Standard InChI:  InChI=1S/C24H23Cl3N4O3S/c25-16-3-5-18-20(14-16)28-8-7-21(18)29-10-12-30(13-11-29)24(32)22-2-1-9-31(22)35(33,34)23-15-17(26)4-6-19(23)27/h3-8,14-15,22H,1-2,9-13H2/t22-/m1/s1

Standard InChI Key:  DIPTZYIAFHXFNE-JOCHJYFZSA-N

Alternative Forms

1. Parent:

   

   ALA4088130

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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: 553.90

Molecular Weight (Monoisotopic): 552.0556

AlogP: 4.70

#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: 4.47

CX LogD: 4.28

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.47

Np Likeness Score: -1.72

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