ID: ALA101778
Chembl Id: CHEMBL101778
PubChem CID: 44331782
Max Phase: Preclinical
Molecular Formula: C34H43N3O6
Molecular Weight: 589.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1N1CCN(CCCCCCOc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)cc2)CC1
Standard InChI: InChI=1S/C34H43N3O6/c1-41-32-14-7-5-12-30(32)37-23-21-36(22-24-37)20-8-2-3-9-25-42-28-18-16-27(17-19-28)34(40)35-29-11-4-6-13-31(29)43-26-10-15-33(38)39/h4-7,11-14,16-19H,2-3,8-10,15,20-26H2,1H3,(H,35,40)(H,38,39)
Standard InChI Key: OONATLPUZFLUCK-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: 589.73 | Molecular Weight (Monoisotopic): 589.3152 | AlogP: 5.95 | #Rotatable Bonds: 17 |
| 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: 8.23 | CX LogP: 3.09 | CX LogD: 3.04 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.19 | Np Likeness Score: -1.11 |
| 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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