| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4294005
Max Phase: Preclinical
Molecular Formula: C25H22N4
Molecular Weight: 378.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1cccc2cnccc12)c1c[nH]c2cc(CN3CCCC3)ccc12
Standard InChI: InChI=1S/C25H22N4/c26-14-21(13-19-4-3-5-20-15-27-9-8-22(19)20)24-16-28-25-12-18(6-7-23(24)25)17-29-10-1-2-11-29/h3-9,12-13,15-16,28H,1-2,10-11,17H2/b21-13+
Standard InChI Key: POZPOQALQHGPKR-FYJGNVAPSA-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: 378.48 | Molecular Weight (Monoisotopic): 378.1844 | AlogP: 5.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.71 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.26 | CX LogP: 4.25 | CX LogD: 2.39 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.26 |
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):