ID: ALA4166357
Chembl Id: CHEMBL4166357
PubChem CID: 145955197
Max Phase: Preclinical
Molecular Formula: C20H15Cl2NO4
Molecular Weight: 404.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(C(=O)Nc2cc(Cl)c(Oc3ccc(O)cc3)c(Cl)c2)c1
Standard InChI: InChI=1S/C20H15Cl2NO4/c1-26-16-4-2-3-12(9-16)20(25)23-13-10-17(21)19(18(22)11-13)27-15-7-5-14(24)6-8-15/h2-11,24H,1H3,(H,23,25)
Standard InChI Key: ACJMXGFVEYIAST-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 404.25 | Molecular Weight (Monoisotopic): 403.0378 | AlogP: 5.75 | #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: 9.66 | CX Basic pKa: ┄ | CX LogP: 5.31 | CX LogD: 5.31 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: -0.92 |
| 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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