| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4288450
Max Phase: Preclinical
Molecular Formula: C19H14N2
Molecular Weight: 270.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C(=C/c1c[nH]c2ccccc12)\c1cccc2cnccc12
Standard InChI: InChI=1S/C19H14N2/c1-2-7-19-18(6-1)16(13-21-19)9-8-14-4-3-5-15-12-20-11-10-17(14)15/h1-13,21H/b9-8+
Standard InChI Key: XNVICLOXVWXPIC-CMDGGOBGSA-N
Associated Targets(Human)
hTERT-BJ 287 Activities
BJ 6930 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 270.33 | Molecular Weight (Monoisotopic): 270.1157 | AlogP: 4.89 | #Rotatable Bonds: 2 |
| Polar Surface Area: 28.68 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.04 | CX LogP: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.55 | Np Likeness Score: -0.42 |
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):