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

ID: ALA4877074

PubChem CID: 149872691

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(-c3cccc(F)c3)nn2)cc1

Standard InChI:  InChI=1S/C23H14F2N4O/c24-16-2-1-3-18(11-16)29-13-22(27-28-29)15-6-4-14(5-7-15)10-20-19-12-17(25)8-9-21(19)26-23(20)30/h1-13H,(H,26,30)/b20-10-

Standard InChI Key:  CBMHJADAQLFESM-JMIUGGIZSA-N

Molfile:  

 
     RDKit          2D

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   17.2865  -17.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7665  -16.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2787  -16.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5436  -18.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5837  -16.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0558  -18.9242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3451  -18.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7972  -18.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4619  -19.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2055  -18.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2855  -17.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6160  -17.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8751  -17.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6927  -16.6241    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3744  -17.7942    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 15 18  1  0
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 26 27  1  0
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 28 23  1  0
 21 23  1  0
 27 29  1  0
  2 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4877074

   ---

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: -1.57

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