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

ID: ALA4476107

Chembl Id: CHEMBL4476107

PubChem CID: 132279625

Max Phase: Preclinical

Molecular Formula: C27H25BrFN7O4S

Molecular Weight: 642.51

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H25BrFN7O4S/c28-16-1-3-18(4-2-16)36-27(30-31-32-36)41-12-7-24(37)34-10-8-33(9-11-34)23-14-22-19(13-21(23)29)25(38)20(26(39)40)15-35(22)17-5-6-17/h1-4,13-15,17H,5-12H2,(H,39,40)

Standard InChI Key:  KAWZCUHNGCESFI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4476107

   ---

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: 642.51

Molecular Weight (Monoisotopic): 641.0856

AlogP: 3.74

#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: 4.09

CX LogD: 2.55

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.29

Np Likeness Score: -1.88

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. Gao F, Zhang X, Wang T, Xiao J..  (2019)  Quinolone hybrids and their anti-cancer activities: An overview.,  165  [PMID:30660827] [10.1016/j.ejmech.2019.01.017]

4. Ahadi H, Emami S..  (2020)  Modification of 7-piperazinylquinolone antibacterials to promising anticancer lead compounds: Synthesis and in vitro studies.,  187  [PMID:31881454] [10.1016/j.ejmech.2019.111970]

5. 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