2-{5-[3-(4-Fluorophenyl)-1H-Indazol-5-yl]-4H-1,2,4-Triazol-3-yl}Furan

ID: ALA3984935

PubChem CID: 22480084

Max Phase: Preclinical

Molecular Formula: C19H12FN5O

Molecular Weight: 345.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(-c2n[nH]c3ccc(-c4nc(-c5ccco5)n[nH]4)cc23)cc1

Standard InChI:  InChI=1S/C19H12FN5O/c20-13-6-3-11(4-7-13)17-14-10-12(5-8-15(14)22-23-17)18-21-19(25-24-18)16-2-1-9-26-16/h1-10H,(H,22,23)(H,21,24,25)

Standard InChI Key:  YVKRJXRMZSFCNE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   24.6700   -8.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3781   -9.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.8697   -9.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3471   -8.4092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8620   -7.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   27.6380  -11.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1821  -10.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9227  -10.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8961  -12.1722    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6711   -9.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0792  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8786  -10.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7463  -10.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9490  -11.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8630  -11.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1565  -11.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3984935

   5-[3-(4-Fluorophenyl)-1H-indazol-5-YL]-4H-1,2,4-triazol-3-YL furan

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 345.34

Molecular Weight (Monoisotopic): 345.1026

AlogP: 4.41

#Rotatable Bonds: 3

Polar Surface Area: 83.39

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.12

CX Basic pKa: 1.74

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: -1.70

References

1.  (2002)  Indazole derivatives as JNK inhibitors and compositions and methods related thereto, 

Source

Source(1):

• Patent Bioactivity Data