CHEMBL426404
ID: CHEMBL426404
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C9HF17O2
Molecular Weight: 464.07
Molecule Type: Small molecule
Synonyms and Trade Names:
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-Nonanoic Acid
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL426404
Compounds similar to CHEMBL426404
Compounds with at least 85% similarity.
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Showing data from CHEMBL426404 and its 1 alternative forms.
Bioactivity Summary
Total
67
GI50
Potency
Activity
Showing data from CHEMBL426404 and its 1 alternative forms.
Showing data from CHEMBL426404 and its 1 alternative forms.
Total
1
Journal:
J Med Chem
The table below displays ChEMBL targets which are predicted to interact with CHEMBL426404. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL426404 is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4
| Target | Target Pref. Name | Confidence 70% | Confidence 80% | Confidence 90% | Activity Threshold |
|---|---|---|---|---|---|
| CHEMBL2902 | Dihydrofolate reductase | inactive | inactive | inactive | 6 |
| CHEMBL2725 | Beta-lactamase | empty | both | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
464.07
Molecular Weight (Monoisotopic):
463.9705
AlogP:
5.08
#Rotatable Bonds:
7
Polar Surface Area:
37.30
Molecular Species:
ACID
HBA:
1
HBD:
1
#RO5 Violations:
1
HBA (Lipinski):
2
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
1
CX Acidic pKa:
-6.51
CX Basic pKa:
--
CX LogP:
5.81
CX LogD:
2.28
Aromatic Rings:
0
Heavy Atoms:
28
QED Weighted:
0.53
Np Likeness Score:
-0.22
UniChem Connectivity Layer Cross References for
CHEMBL426404
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL426404 | ||||
| 4I6 | ||||
| 38397 | ||||
| ZINC000038141429 | ||||
| 504245 |
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