| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2441092
Max Phase: Preclinical
Molecular Formula: C22H21NO4
Molecular Weight: 363.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(=O)Nc2cc(C)c(Oc3ccc(O)cc3)c(C)c2)c1
Standard InChI: InChI=1S/C22H21NO4/c1-14-11-17(23-22(25)16-5-4-6-20(13-16)26-3)12-15(2)21(14)27-19-9-7-18(24)8-10-19/h4-13,24H,1-3H3,(H,23,25)
Standard InChI Key: CGWSHFPCZCSZNN-UHFFFAOYSA-N
Associated Targets(Human)
Androgen Receptor 11781 Activities
PC-3 62116 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Androgen Receptor 399 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 363.41 | Molecular Weight (Monoisotopic): 363.1471 | AlogP: 5.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.70 | CX Basic pKa: | CX LogP: 5.13 | CX LogD: 5.13 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -0.83 |
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):