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ID: ALA117195
Max Phase: Preclinical
Molecular Formula: C20H19N5
Molecular Weight: 329.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(/C=C(\C#N)c2n[nH]c(Cc3ccccc3)n2)cc1
Standard InChI: InChI=1S/C20H19N5/c1-25(2)18-10-8-16(9-11-18)12-17(14-21)20-22-19(23-24-20)13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,22,23,24)/b17-12+
Standard InChI Key: DNVANFZUADSUPK-SFQUDFHCSA-N
Associated Targets(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: 329.41 | Molecular Weight (Monoisotopic): 329.1640 | AlogP: 3.53 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.85 | CX Basic pKa: 4.51 | CX LogP: 4.93 | CX LogD: 4.93 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -1.33 |
References
| 1. Saczewski F, Reszka P, Gdaniec M, Grünert R, Bednarski PJ.. (2004) Synthesis, X-ray crystal structures, stabilities, and in vitro cytotoxic activities of new heteroarylacrylonitriles., 47 (13): [PMID:15189040] [10.1021/jm0311036] |
