| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4173131
Max Phase: Preclinical
Molecular Formula: C21H16N2O4
Molecular Weight: 360.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)c(C#N)c2)c1
Standard InChI: InChI=1S/C21H16N2O4/c1-26-19-4-2-3-14(12-19)21(25)23-16-5-10-20(15(11-16)13-22)27-18-8-6-17(24)7-9-18/h2-12,24H,1H3,(H,23,25)
Standard InChI Key: KRFSMDDHVMSHRI-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: 360.37 | Molecular Weight (Monoisotopic): 360.1110 | AlogP: 4.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.58 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.40 | CX Basic pKa: | CX LogP: 3.96 | CX LogD: 3.96 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -1.16 |
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):