1-cyclopropyl-6-fluoro-4-oxo-7-[4-[3-(1-phenyltetrazol-5-yl)sulfanylpropanoyl]piperazin-1-yl]quinoline-3-carboxylic acid

ID: ALA4468718

Chembl Id: CHEMBL4468718

PubChem CID: 132277443

Max Phase: Preclinical

Molecular Formula: C27H26FN7O4S

Molecular Weight: 563.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CCSc4nnnn4-c4ccccc4)CC3)c(F)cc2c1=O

Standard InChI:  InChI=1S/C27H26FN7O4S/c28-21-14-19-22(34(17-6-7-17)16-20(25(19)37)26(38)39)15-23(21)32-9-11-33(12-10-32)24(36)8-13-40-27-29-30-31-35(27)18-4-2-1-3-5-18/h1-5,14-17H,6-13H2,(H,38,39)

Standard InChI Key:  VXYDZBKVCJIKCG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4468718

   ---

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: 563.62

Molecular Weight (Monoisotopic): 563.1751

AlogP: 2.98

#Rotatable Bonds: 8

Polar Surface Area: 126.45

Molecular Species: ACID

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.87

CX Basic pKa:

CX LogP: 3.32

CX LogD: 1.78

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.32

Np Likeness Score: -1.87

References

1. Gao F, Xiao J, Huang G..  (2019)  Current scenario of tetrazole hybrids for antibacterial activity.,  184  [PMID:31605865] [10.1016/j.ejmech.2019.111744]

2. Zhang J, Wang S, Ba Y, Xu Z..  (2019)  Tetrazole hybrids with potential anticancer activity.,  178  [PMID:31200236] [10.1016/j.ejmech.2019.05.071]

3. Jia Y, Zhao L..  (2021)  The antibacterial activity of fluoroquinolone derivatives: An update (2018-2021).,  224  [PMID:34365130] [10.1016/j.ejmech.2021.113741]

Source

Source(1):

• Scientific Literature