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ID: ALA148027
Max Phase: Preclinical
Molecular Formula: C20H19N3O2
Molecular Weight: 333.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCN1C(=O)c2cccc3cc4cccc(N)c4c(c23)C1=O
Standard InChI: InChI=1S/C20H19N3O2/c1-22(2)9-10-23-19(24)14-7-3-5-12-11-13-6-4-8-15(21)17(13)18(16(12)14)20(23)25/h3-8,11H,9-10,21H2,1-2H3
Standard InChI Key: KJDQEAYPSNOTSK-UHFFFAOYSA-N
Associated Targets(Human)
Melanoma cell 242 Activities
Ovarian carcinoma cell 138 Activities
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UACC-375 113 Activities
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OVCAR-3 48710 Activities
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Associated Targets(non-human)
L1210 27553 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: 333.39 | Molecular Weight (Monoisotopic): 333.1477 | AlogP: 2.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.64 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.52 | CX LogP: 2.09 | CX LogD: 0.94 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.45 | Np Likeness Score: -0.55 |
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. Sami SM, Dorr RT, Sólyom AM, Alberts DS, Remers WA.. (1995) Amino-substituted 2-[2'-(dimethylamino)ethyl]-1,2-dihydro-3H- dibenz[de,h]isoquinoline-1,3-diones. Synthesis, antitumor activity, and quantitative structure--activity relationship., 38 (6): [PMID:7699715] [10.1021/jm00006a018] |
| 3. 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):