| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4291870
Max Phase: Preclinical
Molecular Formula: C20H15N3O
Molecular Weight: 313.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)/C(=C\c1cccc2cnccc12)c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C20H15N3O/c21-20(24)17(18-12-23-19-7-2-1-6-16(18)19)10-13-4-3-5-14-11-22-9-8-15(13)14/h1-12,23H,(H2,21,24)/b17-10-
Standard InChI Key: ZHVVODQPDSRPGJ-YVLHZVERSA-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: 313.36 | Molecular Weight (Monoisotopic): 313.1215 | AlogP: 3.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.77 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.99 | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: -0.57 |
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):