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

ID: ALA4466842

Chembl Id: CHEMBL4466842

PubChem CID: 132278819

Max Phase: Preclinical

Molecular Formula: C28H25F4N7O4S

Molecular Weight: 631.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CCSc4nnnn4-c4ccc(C(F)(F)F)cc4)CC3)c(F)cc2c1=O

Standard InChI:  InChI=1S/C28H25F4N7O4S/c29-21-13-19-22(38(17-5-6-17)15-20(25(19)41)26(42)43)14-23(21)36-8-10-37(11-9-36)24(40)7-12-44-27-33-34-35-39(27)18-3-1-16(2-4-18)28(30,31)32/h1-4,13-15,17H,5-12H2,(H,42,43)

Standard InChI Key:  BQDBTKSVOFEJOF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4466842

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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: 631.61

Molecular Weight (Monoisotopic): 631.1625

AlogP: 4.00

#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: 4.20

CX LogD: 2.66

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.23

Np Likeness Score: -1.86

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