7-(4-(2-(1H-1,2,3-triazol-1-yl)ethyl)piperazin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA4648966

Chembl Id: CHEMBL4648966

PubChem CID: 156021794

Max Phase: Preclinical

Molecular Formula: C22H25FN6O4

Molecular Weight: 456.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(N2CCN(CCn3ccnn3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12

Standard InChI:  InChI=1S/C22H25FN6O4/c1-33-21-18-15(20(30)16(22(31)32)13-29(18)14-2-3-14)12-17(23)19(21)27-9-6-26(7-10-27)8-11-28-5-4-24-25-28/h4-5,12-14H,2-3,6-11H2,1H3,(H,31,32)

Standard InChI Key:  FILDTXRBBJSECM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4648966

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 456.48

Molecular Weight (Monoisotopic): 456.1921

AlogP: 1.60

#Rotatable Bonds: 7

Polar Surface Area: 105.72

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.37

CX Basic pKa: 6.13

CX LogP: 0.70

CX LogD: -0.29

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -1.12

References

1. Suaifan GARY, Mohammed AAM..  (2019)  Fluoroquinolones structural and medicinal developments (2013-2018): Where are we now?,  27  (14): [PMID:31182257] [10.1016/j.bmc.2019.05.038]

2. Zhang B.  (2019)  Comprehensive review on the anti-bacterial activity of 1,2,3-triazole hybrids.,  168  [PMID:30826511] [10.1016/j.ejmech.2019.02.055]

Source

Source(1):

• Scientific Literature