| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4172696
Max Phase: Preclinical
Molecular Formula: C21H20N2O3
Molecular Weight: 348.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccccc1C(=O)Nc1cccc(Oc2cccc(O)c2)c1
Standard InChI: InChI=1S/C21H20N2O3/c1-23(2)20-12-4-3-11-19(20)21(25)22-15-7-5-9-17(13-15)26-18-10-6-8-16(24)14-18/h3-14,24H,1-2H3,(H,22,25)
Standard InChI Key: HACQZMHJVHSRBU-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: 348.40 | Molecular Weight (Monoisotopic): 348.1474 | AlogP: 4.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.10 | CX Basic pKa: 3.80 | CX LogP: 4.37 | CX LogD: 4.36 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -1.05 |
References
| 1. Kazui Y, Fujii S, Yamada A, Ishigami-Yuasa M, Kagechika H, Tanatani A.. (2018) Structure-activity relationship of novel (benzoylaminophenoxy)phenol derivatives as anti-prostate cancer agents., 26 (18): [PMID:30228001] [10.1016/j.bmc.2018.09.008] |
Source
Source(1):