| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2437008
Max Phase: Preclinical
Molecular Formula: C21H21N3O4
Molecular Weight: 379.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCC1CN(C2N=C3c4c(O)cccc4C(=O)c4cccc(c43)O2)CCO1
Standard InChI: InChI=1S/C21H21N3O4/c22-8-7-12-11-24(9-10-27-12)21-23-19-17-13(3-1-5-15(17)25)20(26)14-4-2-6-16(28-21)18(14)19/h1-6,12,21,25H,7-11,22H2
Standard InChI Key: BEEMSCFIHUUMEC-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: 379.42 | Molecular Weight (Monoisotopic): 379.1532 | AlogP: 1.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 97.38 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.13 | CX Basic pKa: 10.13 | CX LogP: 1.43 | CX LogD: 0.72 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.72 | Np Likeness Score: 0.47 |
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):