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ID: ALA147216
Max Phase: Preclinical
Molecular Formula: C20H17IN2O2
Molecular Weight: 444.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCN1C(=O)c2cccc3cc4c(I)cccc4c(c23)C1=O
Standard InChI: InChI=1S/C20H17IN2O2/c1-22(2)9-10-23-19(24)14-7-3-5-12-11-15-13(6-4-8-16(15)21)18(17(12)14)20(23)25/h3-8,11H,9-10H2,1-2H3
Standard InChI Key: PMUMPMKPRNWOAG-UHFFFAOYSA-N
Associated Targets(Human)
Melanoma cell 242 Activities
Ovarian carcinoma cell 138 Activities
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Associated Targets(non-human)
L1210 27553 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: 444.27 | Molecular Weight (Monoisotopic): 444.0335 | AlogP: 3.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.62 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.52 | CX LogP: 3.84 | CX LogD: 2.70 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.35 | Np Likeness Score: -0.69 |
References
| 1. Sami SM, Dorr RT, Alberts DS, Sólyom AM, Remers WA.. (1996) 2-[2'-(Dimethylamino)ethyl]-1,2-dihydro- 3H-dibenz[de,h]isoquinoline-1,3-diones with substituents at positions 4, 8, 9, 10, and 11. Synthesis, antitumor activity, and quantitative structure-activity relationships., 39 (25): [PMID:8960558] [10.1021/jm960623g] |
| 2. Sharma MC, Sharma S, Sharma P, Kumar A. (2013) Comparative QSAR and pharmacophore modeling of substituted 2-[2-(dimethylamino) ethyl]-1, 2-dihydro-3H-dibenz[de,h]isoquinoline-1,3-diones derivatives as anti-tumor activity, 22 (12): [10.1007/s00044-013-0554-z] |
Source
Source(1):