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ID: ALA174108
Max Phase: Preclinical
Molecular Formula: C22H21N3O3
Molecular Weight: 375.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cc2c3c(c4ccccc4cc3c1)C(=O)N(CCN(C)C)C2=O
Standard InChI: InChI=1S/C22H21N3O3/c1-13(26)23-16-11-15-10-14-6-4-5-7-17(14)20-19(15)18(12-16)21(27)25(22(20)28)9-8-24(2)3/h4-7,10-12H,8-9H2,1-3H3,(H,23,26)
Standard InChI Key: VTTLRYVOLZHRNB-UHFFFAOYSA-N
Associated Targets(Human)
UACC-375 113 Activities
OVCAR-3 48710 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: 375.43 | Molecular Weight (Monoisotopic): 375.1583 | AlogP: 3.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.72 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.85 | CX Basic pKa: 8.52 | CX LogP: 2.15 | CX LogD: 1.00 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -0.85 |
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):