Name And Identifier
ID: ALA1766974
Max Phase: Preclinical
Molecular Formula: C11H10ClF2NO2
Molecular Weight: 261.65
Molecule Type: Small molecule
Representations
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Alternative Forms
Molecule Features
| Natural Product: No | Chemical Probe: No |
| Molecule Type: Small molecule | First In Class: No |
| Chirality: No | Prodrug: No |
| Oral: No | Parenteral: No |
| Topical: No | Black Box: No |
| Availability: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | Target Name | Target Type | Target Organism | Binding Site Name |
|---|
Activity Summary
| Bioactivity Summary | Count |
|---|---|
| Ratio EC50 | 1 |
| EC50 | 2 |
| Assay Summary | Count |
|---|---|
| B-Binding | 1 |
| F-Functional | 2 |
Properties
| Molecular Weight: 261.65 | Molecular Weight (Monoisotopic): 261.0368 |
| AlogP: 2.11 | #Rotatable Bonds: 1 |
| Polar Surface Area: 40.54 | Molecular Species: NEUTRAL |
| HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 |
| HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.41 | CX Basic pKa: |
| CX LogP: 2.22 | CX LogD: 2.21 |
| Aromatic Rings: 1 | Heavy Atoms: 17 |
| QED Weighted: 0.79 | Np Likeness Score: -0.54 |
References
| 1. Möcklinghoff S, van Otterlo WA, Rose R, Fuchs S, Zimmermann TJ, Dominguez Seoane M, Waldmann H, Ottmann C, Brunsveld L.. (2011) . Design and evaluation of fragment-like estrogen receptor tetrahydroisoquinoline ligands from a scaffold-detection approach., 54 (7): [PMID:21381753] |
Source
Source(1):