7-(4-((2,3-dioxoindolin-1-yl)methyl)-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA4465936

PubChem CID: 15411204

Max Phase: Preclinical

Molecular Formula: C26H24F2N4O5

Molecular Weight: 510.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4C(=O)C(=O)c5ccccc54)C(C)C3)c(F)c21

Standard InChI:  InChI=1S/C26H24F2N4O5/c1-3-29-12-17(26(36)37)23(33)16-10-18(27)22(20(28)21(16)29)30-8-9-31(14(2)11-30)13-32-19-7-5-4-6-15(19)24(34)25(32)35/h4-7,10,12,14H,3,8-9,11,13H2,1-2H3,(H,36,37)

Standard InChI Key:  RCJZCPUZIBYHQA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4465936

   7-[4-[(2,3-Dioxoindol-1-yl)methyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-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: 510.50

Molecular Weight (Monoisotopic): 510.1715

AlogP: 2.70

#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: 5.46

CX Basic pKa: 3.07

CX LogP: 3.14

CX LogD: 1.20

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.53

Np Likeness Score: -0.86

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]

Source

Source(1):

• Scientific Literature