The store will not work correctly when cookies are disabled.
ID: ALA3623597
Max Phase: Preclinical
Molecular Formula: C20H15N3O
Molecular Weight: 313.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCCn1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21
Standard InChI: InChI=1S/C20H15N3O/c21-10-4-11-23-12-9-15-18(23)8-7-16-20(15)19(24)13-17(22-16)14-5-2-1-3-6-14/h1-3,5-9,12-13H,4,11H2,(H,22,24)
Standard InChI Key: YBYGRRULPVLBRP-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: 313.36 | Molecular Weight (Monoisotopic): 313.1215 | AlogP: 4.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.58 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.50 | CX LogP: 3.34 | CX LogD: 3.34 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -0.88 |
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] |
