| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4285112
Max Phase: Preclinical
Molecular Formula: C20H13N3
Molecular Weight: 295.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1cncc2ccccc12)c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C20H13N3/c21-10-15(19-13-23-20-8-4-3-7-18(19)20)9-16-12-22-11-14-5-1-2-6-17(14)16/h1-9,11-13,23H/b15-9+
Standard InChI Key: XWKLTHUJSISXPR-OQLLNIDSSA-N
Associated Targets(Human)
hTERT-BJ 287 Activities
BJ 6930 Activities
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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: 295.35 | Molecular Weight (Monoisotopic): 295.1109 | AlogP: 4.78 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.47 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.95 | CX LogP: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.54 | Np Likeness Score: -0.82 |
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):