ID: ALA4159542
Chembl Id: CHEMBL4159542
PubChem CID: 145959371
Max Phase: Preclinical
Molecular Formula: C21H19NO5
Molecular Weight: 365.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)cc2OC)c1
Standard InChI: InChI=1S/C21H19NO5/c1-25-17-5-3-4-14(12-17)21(24)22-19-11-10-18(13-20(19)26-2)27-16-8-6-15(23)7-9-16/h3-13,23H,1-2H3,(H,22,24)
Standard InChI Key: LBBUIPCOOWKOLP-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: 365.39 | Molecular Weight (Monoisotopic): 365.1263 | AlogP: 4.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.69 | CX Basic pKa: ┄ | CX LogP: 3.95 | CX LogD: 3.94 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.67 | 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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