| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2441101
Max Phase: Preclinical
Molecular Formula: C19H14N2O5
Molecular Weight: 350.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Oc2ccc(O)cc2)cc1)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C19H14N2O5/c22-16-7-11-18(12-8-16)26-17-9-3-14(4-10-17)20-19(23)13-1-5-15(6-2-13)21(24)25/h1-12,22H,(H,20,23)
Standard InChI Key: HCBNELUSHGGTMS-UHFFFAOYSA-N
Associated Targets(non-human)
Androgen Receptor 399 Activities
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 350.33 | Molecular Weight (Monoisotopic): 350.0903 | AlogP: 4.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.70 | CX Basic pKa: | CX LogP: 4.20 | CX LogD: 4.20 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: -1.03 |
References
| 1. Yamada A, Fujii S, Mori S, Kagechika H.. (2013) Design and Synthesis of 4-(4-Benzoylaminophenoxy)phenol Derivatives As Androgen Receptor Antagonists., 4 (10): [PMID:24900588] [10.1021/ml4001744] |
Source
Source(1):