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ID: ALA177707
Max Phase: Preclinical
Molecular Formula: C23H24N3O3+
Molecular Weight: 390.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cccc2c3c4c(cccc4cc12)C(=O)N(CC[N+](C)(C)C)C3=O
Standard InChI: InChI=1S/C23H23N3O3/c1-14(27)24-19-10-6-8-16-18(19)13-15-7-5-9-17-20(15)21(16)23(29)25(22(17)28)11-12-26(2,3)4/h5-10,13H,11-12H2,1-4H3/p+1
Standard InChI Key: JGKLNDSEWQYWOF-UHFFFAOYSA-O
Associated Targets(Human)
UACC-375 113 Activities
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: 390.46 | Molecular Weight (Monoisotopic): 390.1812 | AlogP: 3.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.58 | CX Basic pKa: | CX LogP: -2.01 | CX LogD: -2.01 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.42 | Np Likeness Score: -0.41 |
References
| 1. 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] |
Source
Source(1):