N-[4-({4-[(6-fluoro-4-methoxyquinolin-2-yl)methyl]piperazin-1-yl}sulfonyl)phenyl]acetamide

ID: ALA5281670

Chembl Id: CHEMBL5281670

Max Phase: Preclinical

Molecular Formula: C23H25FN4O4S

Molecular Weight: 472.54

Names and Identifiers

Canonical SMILES:  COc1cc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)nc2ccc(F)cc12

Standard InChI:  InChI=1S/C23H25FN4O4S/c1-16(29)25-18-4-6-20(7-5-18)33(30,31)28-11-9-27(10-12-28)15-19-14-23(32-2)21-13-17(24)3-8-22(21)26-19/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,29)

Standard InChI Key:  FCXURXMGBSOYTP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281670

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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: 472.54

Molecular Weight (Monoisotopic): 472.1581

AlogP: 2.85

#Rotatable Bonds: 6

Polar Surface Area: 91.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.48

CX Basic pKa: 5.44

CX LogP: 2.06

CX LogD: 2.06

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.59

Np Likeness Score: -1.90

References

1. Gnanavelu K, K S VK, Eswaran S, Sivashanmugam K..  (2023)  Novel quinoline-piperazine hybrids: the design, synthesis and evaluation of antibacterial and antituberculosis properties.,  14  (1.0): [PMID:36760744] [10.1039/d2md00260d]

Source

Source(1):

• Scientific Literature