ID: ALA173888
Chembl Id: CHEMBL173888
PubChem CID: 10019724
Max Phase: Preclinical
Molecular Formula: C20H19N3O2
Molecular Weight: 333.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCN1C(=O)c2cc(N)cc3cc4ccccc4c(c23)C1=O
Standard InChI: InChI=1S/C20H19N3O2/c1-22(2)7-8-23-19(24)16-11-14(21)10-13-9-12-5-3-4-6-15(12)18(17(13)16)20(23)25/h3-6,9-11H,7-8,21H2,1-2H3
Standard InChI Key: ZWWUNEIXRMOYKG-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| 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: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| 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: -0.46 |
| 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] |
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