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ID: ALA3623598
Max Phase: Preclinical
Molecular Formula: C19H16N2O2
Molecular Weight: 304.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(-c2ccccc2)[nH]c2ccc3c(ccn3CCO)c12
Standard InChI: InChI=1S/C19H16N2O2/c22-11-10-21-9-8-14-17(21)7-6-15-19(14)18(23)12-16(20-15)13-4-2-1-3-5-13/h1-9,12,22H,10-11H2,(H,20,23)
Standard InChI Key: JKXPONARUZUSIG-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: 304.35 | Molecular Weight (Monoisotopic): 304.1212 | AlogP: 3.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.02 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.49 | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.61 | Np Likeness Score: -0.48 |
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] |
