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ID: ALA3621230
Max Phase: Preclinical
Molecular Formula: C20H18N2O
Molecular Weight: 302.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1ccc2c3c(=O)cc(-c4ccccc4)n(C)c3ccc21
Standard InChI: InChI=1S/C20H18N2O/c1-3-22-12-11-15-16(22)9-10-17-20(15)19(23)13-18(21(17)2)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3
Standard InChI Key: STDMQNOIXIKKDH-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: 302.38 | Molecular Weight (Monoisotopic): 302.1419 | AlogP: 4.18 | #Rotatable Bonds: 2 |
| Polar Surface Area: 26.93 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.88 | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: -0.44 |
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] |
