ID: ALA4169720
Chembl Id: CHEMBL4169720
PubChem CID: 145953058
Max Phase: Preclinical
Molecular Formula: C20H16BrNO4
Molecular Weight: 414.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)c(Br)c2)c1
Standard InChI: InChI=1S/C20H16BrNO4/c1-25-17-4-2-3-13(11-17)20(24)22-14-5-10-19(18(21)12-14)26-16-8-6-15(23)7-9-16/h2-12,23H,1H3,(H,22,24)
Standard InChI Key: BXJBRICJNPZAHP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 414.26 | Molecular Weight (Monoisotopic): 413.0263 | AlogP: 5.21 | #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: 9.68 | CX Basic pKa: ┄ | CX LogP: 4.87 | CX LogD: 4.87 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -0.88 |
| 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] |
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