| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA240750
Max Phase: Preclinical
Molecular Formula: C16H14N6O
Molecular Weight: 306.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(N)nc(N2CCOCC2)c(C#N)c1-c1cccnc1
Standard InChI: InChI=1S/C16H14N6O/c17-8-12-14(11-2-1-3-20-10-11)13(9-18)16(21-15(12)19)22-4-6-23-7-5-22/h1-3,10H,4-7H2,(H2,19,21)
Standard InChI Key: CWPZTMNCFVGOOT-UHFFFAOYSA-N
Associated Targets(Human)
HCC 2998 41480 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: 306.33 | Molecular Weight (Monoisotopic): 306.1229 | AlogP: 1.31 | #Rotatable Bonds: 2 |
| Polar Surface Area: 111.85 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.46 | CX LogP: 1.15 | CX LogD: 1.15 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.89 | Np Likeness Score: -1.57 |
References
| 1. Cocco MT, Congiu C, Lilliu V, Onnis V.. (2007) Synthesis and in vitro antitumoral activity of new 3,5-dicyanopyridine derivatives., 15 (4): [PMID:17142048] [10.1016/j.bmc.2006.11.031] |
Source
Source(1):