ID: ALA319586
Chembl Id: CHEMBL319586
PubChem CID: 44331568
Max Phase: Preclinical
Molecular Formula: C32H39N3O6
Molecular Weight: 561.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1N1CCN(CCCCOc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)cc2)CC1
Standard InChI: InChI=1S/C32H39N3O6/c1-39-30-12-5-3-10-28(30)35-21-19-34(20-22-35)18-6-7-23-40-26-16-14-25(15-17-26)32(38)33-27-9-2-4-11-29(27)41-24-8-13-31(36)37/h2-5,9-12,14-17H,6-8,13,18-24H2,1H3,(H,33,38)(H,36,37)
Standard InChI Key: WLSFNAXEYCGJIJ-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 561.68 | Molecular Weight (Monoisotopic): 561.2839 | AlogP: 5.17 | #Rotatable Bonds: 15 |
| Polar Surface Area: 100.57 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.91 | CX Basic pKa: 8.04 | CX LogP: 2.20 | CX LogD: 2.13 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.25 | Np Likeness Score: -1.19 |
| 1. Yoshida K, Horikoshi Y, Eta M, Chikazawa J, Ogishima M, Fukuda Y, Sato H.. (1998) Synthesis of benzanilide derivatives as dual acting agents with alpha 1-adrenoceptor antagonistic action and steroid 5-alpha reductase inhibitory activity., 8 (21): [PMID:9873656] [10.1016/s0960-894x(98)00538-1] |
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