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

ID: ALA4443471

Chembl Id: CHEMBL4443471

PubChem CID: 132277438

Max Phase: Preclinical

Molecular Formula: C23H26FN7O4S

Molecular Weight: 515.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1nnnc1SCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1

Standard InChI:  InChI=1S/C23H26FN7O4S/c1-2-31-23(25-26-27-31)36-10-5-20(32)29-8-6-28(7-9-29)19-12-18-15(11-17(19)24)21(33)16(22(34)35)13-30(18)14-3-4-14/h11-14H,2-10H2,1H3,(H,34,35)

Standard InChI Key:  ZHIZNGFYZJVPLI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4443471

   ---

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: 515.57

Molecular Weight (Monoisotopic): 515.1751

AlogP: 2.01

#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: 2.02

CX LogD: 0.48

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: -1.92

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. 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