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Prop-2-enyl 2-cyano-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetate
ID: ALA1600962
Max Phase: Preclinical
Molecular Formula: C18H18N4O2
Molecular Weight: 322.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1
Standard InChI: InChI=1S/C18H18N4O2/c1-2-11-24-18(23)13(12-19)16-17(22-9-5-6-10-22)21-15-8-4-3-7-14(15)20-16/h2-4,7-8,13H,1,5-6,9-11H2
Standard InChI Key: BKHLWOCEYFKOSA-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: 322.37 | Molecular Weight (Monoisotopic): 322.1430 | AlogP: 2.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.11 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.40 | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -1.25 |
References
| 1. PubChem BioAssay data set, |
