| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA171843
Max Phase: Preclinical
Molecular Formula: C18H16N2O4
Molecular Weight: 324.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NC(=O)OCc1cnc2c(c1)C(=O)c1ccccc1C2=O
Standard InChI: InChI=1S/C18H16N2O4/c1-10(2)20-18(23)24-9-11-7-14-15(19-8-11)17(22)13-6-4-3-5-12(13)16(14)21/h3-8,10H,9H2,1-2H3,(H,20,23)
Standard InChI Key: JMGCRFRACCEYBT-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: 324.34 | Molecular Weight (Monoisotopic): 324.1110 | AlogP: 2.49 | #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: | CX Basic pKa: 1.96 | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: -0.11 |
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):