(Z)-5-Fluoro-3-(4-(1-(2-fluorophenyl)-1H-1,2,3-triazol-4-yl)benzylidene)indolin-2-one

ID: ALA4876341

PubChem CID: 151668781

Max Phase: Preclinical

Molecular Formula: C23H14F2N4O

Molecular Weight: 400.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1Nc2ccc(F)cc2/C1=C/c1ccc(-c2cn(-c3ccccc3F)nn2)cc1

Standard InChI:  InChI=1S/C23H14F2N4O/c24-16-9-10-20-17(12-16)18(23(30)26-20)11-14-5-7-15(8-6-14)21-13-29(28-27-21)22-4-2-1-3-19(22)25/h1-13H,(H,26,30)/b18-11-

Standard InChI Key:  QYCCIGJWCMIUEQ-WQRHYEAKSA-N

Molfile:  

 
     RDKit          2D

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    3.0591  -16.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639  -17.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483  -17.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3283  -16.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405  -16.0565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053  -18.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1455  -16.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6413  -19.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4533  -19.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6175  -18.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9069  -18.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3589  -18.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0236  -18.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7672  -18.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8473  -17.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1777  -17.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4368  -17.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710  -17.0561    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362  -17.5466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 28 23  1  0
 21 23  1  0
 28 29  1  0
  2 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4876341

   ---

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: 400.39

Molecular Weight (Monoisotopic): 400.1136

AlogP: 4.71

#Rotatable Bonds: 3

Polar Surface Area: 59.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.49

CX Basic pKa: ┄

CX LogP: 5.29

CX LogD: 5.29

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -1.52

References

1. Wang DP, Liu KL, Li XY, Lu GQ, Xue WH, Qian XH, Mohamed O K, Meng FH..  (2021)  Design, synthesis, and in vitro and in vivo anti-angiogenesis study of a novel vascular endothelial growth factor receptor-2 (VEGFR-2) inhibitor based on 1,2,3-triazole scaffold.,  211  [PMID:33340911] [10.1016/j.ejmech.2020.113083]

Source

Source(1):

• Scientific Literature