ID: ALA5281863

Max Phase: Preclinical

Molecular Formula: C28H32FN5O6

Molecular Weight: 553.59

Names and Identifiers

Canonical SMILES:  COc1cc(/C=N/NC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OC[C@@H]3C)cc(OC)c1OC

Standard InChI:  InChI=1S/C28H32FN5O6/c1-16-15-40-27-23-18(12-20(29)24(27)33-8-6-32(2)7-9-33)25(35)19(14-34(16)23)28(36)31-30-13-17-10-21(37-3)26(39-5)22(11-17)38-4/h10-14,16H,6-9,15H2,1-5H3,(H,31,36)/b30-13+/t16-/m0/s1

Standard InChI Key:  HQAJFHQOFDQSRG-LYXJRNACSA-N

Molfile:  

 
     RDKit          2D

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  4  3  2  0
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  6  5  2  0
  1  6  1  0
  7  6  1  0
  7  8  1  0
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  7 12  1  0
  4 13  1  0
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 14 15  2  0
 15 16  1  0
  3 16  1  0
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 20 21  1  0
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 23 28  1  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 31 32  1  0
 25 33  1  0
 33 34  1  0
  1 35  1  0
 10 36  1  0
 37 13  1  0
 38 37  1  0
 39 38  1  0
  5 39  1  0
 37 40  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA5281863

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 553.59

Molecular Weight (Monoisotopic): 553.2337

AlogP: 2.64

#Rotatable Bonds: 7

Polar Surface Area: 106.86

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.68

CX Basic pKa: 6.07

CX LogP: 2.42

CX LogD: 2.40

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.35

Np Likeness Score: -0.70

References

1. 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]

Source

Source(1):

• Scientific Literature