1-cyclopropyl-6-fluoro-7-(4-((5-methyl-2,3-dioxoindolin-1-yl)methyl)piperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA4447556

PubChem CID: 6481524

Max Phase: Preclinical

Molecular Formula: C27H25FN4O5

Molecular Weight: 504.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)C(=O)C(=O)N2CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1

Standard InChI:  InChI=1S/C27H25FN4O5/c1-15-2-5-21-17(10-15)25(34)26(35)32(21)14-29-6-8-30(9-7-29)23-12-22-18(11-20(23)28)24(33)19(27(36)37)13-31(22)16-3-4-16/h2,5,10-13,16H,3-4,6-9,14H2,1H3,(H,36,37)

Standard InChI Key:  QTBZXKNMDCDNGI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4447556

   1-Cyclopropyl-6-fluoro-7-[4-[(5-methyl-2,3-dioxo-indolin-1-yl)methyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid

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: 504.52

Molecular Weight (Monoisotopic): 504.1809

AlogP: 2.79

#Rotatable Bonds: 5

Polar Surface Area: 103.16

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.57

CX Basic pKa: 3.35

CX LogP: 3.20

CX LogD: 1.37

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.53

Np Likeness Score: -1.01

References

1. Xu Z, Zhao SJ, Lv ZS, Gao F, Wang Y, Zhang F, Bai L, Deng JL..  (2019)  Fluoroquinolone-isatin hybrids and their biological activities.,  162  [PMID:30453247] [10.1016/j.ejmech.2018.11.032]

2. Guo H..  (2019)  Isatin derivatives and their anti-bacterial activities.,  164  [PMID:30654239] [10.1016/j.ejmech.2018.12.017]

Source

Source(1):

• Scientific Literature