| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4288270
Max Phase: Preclinical
Molecular Formula: C22H16N4O
Molecular Weight: 352.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc2[nH]cc(/C(C#N)=C/c3cccc4cnccc34)c2c1
Standard InChI: InChI=1S/C22H16N4O/c1-14(27)26-18-5-6-22-20(10-18)21(13-25-22)17(11-23)9-15-3-2-4-16-12-24-8-7-19(15)16/h2-10,12-13,25H,1H3,(H,26,27)/b17-9+
Standard InChI Key: YLZVWBPIGCNBLU-RQZCQDPDSA-N
Associated Targets(Human)
hTERT-BJ 287 Activities
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: 352.40 | Molecular Weight (Monoisotopic): 352.1324 | AlogP: 4.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.97 | CX LogP: 3.14 | CX LogD: 3.14 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.52 | Np Likeness Score: -1.36 |
References
| 1. See CS, Kitagawa M, Liao PJ, Lee KH, Wong J, Lee SH, Dymock BW.. (2018) Discovery of the cancer cell selective dual acting anti-cancer agent (Z)-2-(1H-indol-3-yl)-3-(isoquinolin-5-yl)acrylonitrile (A131)., 156 [PMID:30015072] [10.1016/j.ejmech.2018.07.011] |
Source
Source(1):