| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4168648
Max Phase: Preclinical
Molecular Formula: C22H21NO4
Molecular Weight: 363.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(=O)N(C)c2ccc(Oc3ccc(O)cc3)c(C)c2)c1
Standard InChI: InChI=1S/C22H21NO4/c1-15-13-17(7-12-21(15)27-19-10-8-18(24)9-11-19)23(2)22(25)16-5-4-6-20(14-16)26-3/h4-14,24H,1-3H3
Standard InChI Key: HITNKVBXPVDQIE-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: 363.41 | Molecular Weight (Monoisotopic): 363.1471 | AlogP: 4.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.70 | CX Basic pKa: | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -1.04 |
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):