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ID: ALA441166
Max Phase: Preclinical
Molecular Formula: C21H14N2O4
Molecular Weight: 358.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1)OCc1cnc2c(c1)C(=O)c1ccccc1C2=O
Standard InChI: InChI=1S/C21H14N2O4/c24-19-15-8-4-5-9-16(15)20(25)18-17(19)10-13(11-22-18)12-27-21(26)23-14-6-2-1-3-7-14/h1-11H,12H2,(H,23,26)
Standard InChI Key: CMZPKPSTDVODOD-UHFFFAOYSA-N
Associated Targets(Human)
SNU1 253 Activities
SNU-354 13 Activities
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MCF7 126967 Activities
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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: 358.35 | Molecular Weight (Monoisotopic): 358.0954 | AlogP: 3.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.36 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.03 | CX Basic pKa: 1.96 | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -0.30 |
References
| 1. Lee H, Hong S, Kim Y. (1996) Synthesis and in vitro evaluation of 3-substituted-1-azaanthraquinones, 6 (8): [10.1016/0960-894X(96)00156-4] |
Source
Source(1):