| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA309694
Max Phase: Preclinical
Molecular Formula: C33H32N2O5
Molecular Weight: 536.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C(=O)Nc1ccc(CCC(=O)Nc2ccc3c(c2)OC(C)(CCc2ccccc2)O3)cc1
Standard InChI: InChI=1S/C33H32N2O5/c1-33(21-20-23-8-4-3-5-9-23)39-29-18-17-26(22-30(29)40-33)34-31(36)19-14-24-12-15-25(16-13-24)35-32(37)27-10-6-7-11-28(27)38-2/h3-13,15-18,22H,14,19-21H2,1-2H3,(H,34,36)(H,35,37)
Standard InChI Key: ASGFOXJFULBAQO-UHFFFAOYSA-N
Associated Targets(non-human)
MAC13 45 Activities
MAC16 28 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 536.63 | Molecular Weight (Monoisotopic): 536.2311 | AlogP: 6.64 | #Rotatable Bonds: 10 |
| Polar Surface Area: 85.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.74 | CX LogD: 6.74 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.24 | Np Likeness Score: -0.77 |
References
| 1. Simpson J, Forrester R, Tisdale MJ, Billington DC, Rathbone DL.. (2003) Effect of catechol derivatives on cell growth and lipoxygenase activity., 13 (15): [PMID:12852938] [10.1016/s0960-894x(03)00528-6] |
Source
Source(1):