| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2235182
Max Phase: Preclinical
Molecular Formula: C19H16N4O4
Molecular Weight: 364.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(-c3cccn3C)c(C#N)c(=O)n2N=O)cc1OC
Standard InChI: InChI=1S/C19H16N4O4/c1-22-8-4-5-15(22)13-10-16(23(21-25)19(24)14(13)11-20)12-6-7-17(26-2)18(9-12)27-3/h4-10H,1-3H3
Standard InChI Key: NULDHLJUAZHPMG-UHFFFAOYSA-N
Associated Targets(Human)
HOP-92 41141 Activities
K562 73714 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 364.36 | Molecular Weight (Monoisotopic): 364.1172 | AlogP: 2.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.61 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.16 | CX LogD: 2.16 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -0.78 |
References
| 1. Rostom SAF, Faidallah HM, Al-Saadi MS. (2011) A facile synthesis of some 3-cyano-1,4,6-trisubstituted-2(1H)-pyridinones and their biological evaluation as anticancer agents, 20 (8): [10.1007/s00044-010-9469-0] |
Source
Source(1):