(R)-1-(3-(3-Fluoro-6-methoxyquinolin-4-yl)propyl)-4-(4-phenylbutyl)-piperazine-2-carboxylic acid

ID: ALA5176348

PubChem CID: 168272110

Max Phase: Preclinical

Molecular Formula: C28H34FN3O3

Molecular Weight: 479.60

Names and Identifiers

Canonical SMILES:  COc1ccc2ncc(F)c(CCCN3CCN(CCCCc4ccccc4)C[C@@H]3C(=O)O)c2c1

Standard InChI:  InChI=1S/C28H34FN3O3/c1-35-22-12-13-26-24(18-22)23(25(29)19-30-26)11-7-15-32-17-16-31(20-27(32)28(33)34)14-6-5-10-21-8-3-2-4-9-21/h2-4,8-9,12-13,18-19,27H,5-7,10-11,14-17,20H2,1H3,(H,33,34)/t27-/m1/s1

Standard InChI Key:  LSJGLPVZTDCYHQ-HHHXNRCGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5176348

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 479.60

Molecular Weight (Monoisotopic): 479.2584

AlogP: 4.41

#Rotatable Bonds: 11

Polar Surface Area: 65.90

Molecular Species: ZWITTERION

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 0.32

CX Basic pKa: 8.83

CX LogP: 2.50

CX LogD: 2.49

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -0.73

References

1. Flagstad T, Pedersen MT, Jakobsen TH, Felding J, Tolker-Nielsen T, Givskov M, Qvortrup K, Nielsen TE..  (2022)  Solid-phase synthesis and biological evaluation of piperazine-based novel bacterial topoisomerase inhibitors.,  57  [PMID:34906671] [10.1016/j.bmcl.2021.128499]

Source

Source(1):

• Scientific Literature