| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2437011
Max Phase: Preclinical
Molecular Formula: C20H19NO4
Molecular Weight: 337.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2cccc(O)c2C2=NC(CCCCCO)Oc3cccc1c32
Standard InChI: InChI=1S/C20H19NO4/c22-11-3-1-2-10-16-21-19-17-12(6-4-8-14(17)23)20(24)13-7-5-9-15(25-16)18(13)19/h4-9,16,22-23H,1-3,10-11H2
Standard InChI Key: MVVRRDFVSUBRSG-UHFFFAOYSA-N
Associated Targets(Human)
Caco-2 12174 Activities
Associated Targets(non-human)
DNA 1199 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: 337.38 | Molecular Weight (Monoisotopic): 337.1314 | AlogP: 3.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.15 | CX Basic pKa: | CX LogP: 3.40 | CX LogD: 3.33 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: 0.90 |
References
| 1. Di Salvo A, Dugois P, Tandeo D, Peltekian M, Kong Thoo Lin P.. (2013) Synthesis, cytotoxicity and DNA binding of oxoazabenzo[de]anthracenes derivatives in colon cancer Caco-2 cells., 69 [PMID:24099994] [10.1016/j.ejmech.2013.08.038] |
Source
Source(1):