| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2437013
Max Phase: Preclinical
Molecular Formula: C16H11NO4
Molecular Weight: 281.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2cccc(O)c2C2=NC(CO)Oc3cccc1c32
Standard InChI: InChI=1S/C16H11NO4/c18-7-12-17-15-13-8(3-1-5-10(13)19)16(20)9-4-2-6-11(21-12)14(9)15/h1-6,12,18-19H,7H2
Standard InChI Key: XKXLZCWWXRIGHM-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: 281.27 | Molecular Weight (Monoisotopic): 281.0688 | AlogP: 1.48 | #Rotatable Bonds: 1 |
| 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: 2.16 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.71 | Np Likeness Score: 0.82 |
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):