Name And Identifier
ID: ALA1774702
Max Phase: Preclinical
Molecular Formula: C8H8INO2
Molecular Weight: 277.06
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 |
|---|---|
| GI50 | 4 |
| Assay Summary | Count |
|---|---|
| F-Functional | 4 |
Properties
| Molecular Weight: 277.06 | Molecular Weight (Monoisotopic): 276.9600 |
| AlogP: 2.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.14 | Molecular Species: |
| HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 |
| HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: |
| CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 1 | Heavy Atoms: 12 |
| QED Weighted: 0.37 | Np Likeness Score: -1.19 |
References
| 1. Pinto O, Sardinha J, Vaz PD, Piedade F, Calhorda MJ, Abramovitch R, Nazareth N, Pinto M, Nascimento MS, Rauter AP.. (2011) . Synthesis of tetrahydronaphthalene lignan esters by intramolecular cyclization of ethyl p-azidophenyl-2-phenylalkanoates and evaluation of the growth inhibition of human tumor cell lines., 54 (9): [PMID:21504224] |
Source
Source(1):