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ID: ALA3623596
Max Phase: Preclinical
Molecular Formula: C21H18N2O3
Molecular Weight: 346.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)Cn1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21
Standard InChI: InChI=1S/C21H18N2O3/c1-2-26-20(25)13-23-11-10-15-18(23)9-8-16-21(15)19(24)12-17(22-16)14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H,22,24)
Standard InChI Key: UKUNYSLKFZQMGM-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 346.39 | Molecular Weight (Monoisotopic): 346.1317 | AlogP: 3.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.49 | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: -0.78 |
References
| 1. Carta D, Bortolozzi R, Hamel E, Basso G, Moro S, Viola G, Ferlin MG.. (2015) Novel 3-Substituted 7-Phenylpyrrolo[3,2-f]quinolin-9(6H)-ones as Single Entities with Multitarget Antiproliferative Activity., 58 (20): [PMID:26418966] [10.1021/acs.jmedchem.5b00805] |
