NA

ID: ALA4580886

PubChem CID: 155561182

Max Phase: Preclinical

Molecular Formula: C25H18FN3O5

Molecular Weight: 459.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(O)c2c(=O)cc(-c3ccc(OCc4cn(-c5ccccc5F)nn4)cc3)oc2c1

Standard InChI:  InChI=1S/C25H18FN3O5/c1-32-18-10-21(30)25-22(31)12-23(34-24(25)11-18)15-6-8-17(9-7-15)33-14-16-13-29(28-27-16)20-5-3-2-4-19(20)26/h2-13,30H,14H2,1H3

Standard InChI Key:  ICLHAQGLHMMBSC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   32.8164  -11.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5247  -11.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5247  -12.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.2328  -13.1713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9450  -12.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.2328  -10.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   39.9408  -14.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4883  -14.6762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.0810  -15.3838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.2793  -15.2148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.3078  -14.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7199  -13.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5358  -13.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9437  -14.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5367  -15.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7221  -15.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3081  -13.2560    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.8164  -10.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
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 26 22  1  0
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 28 27  2  0
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 32 31  2  0
 27 32  1  0
 28 33  1  0
  2 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4580886

   ---

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: 459.43

Molecular Weight (Monoisotopic): 459.1230

AlogP: 4.47

#Rotatable Bonds: 6

Polar Surface Area: 99.61

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.37

CX Basic pKa: ┄

CX LogP: 4.65

CX LogD: 4.34

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -0.56

References

1. Xu Z, Zhao SJ, Liu Y..  (2019)  1,2,3-Triazole-containing hybrids as potential anticancer agents: Current developments, action mechanisms and structure-activity relationships.,  183  [PMID:31546197] [10.1016/j.ejmech.2019.111700]

Source

Source(1):

• Scientific Literature