| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5289269
Max Phase: Preclinical
Molecular Formula: C19H16IN5O2S
Molecular Weight: 505.34
Associated Items:
Representations
Canonical SMILES: O=C1CNN(CSc2nc3ccc(I)cc3c(=O)n2Cc2ccccc2)C=N1
Standard InChI: InChI=1S/C19H16IN5O2S/c20-14-6-7-16-15(8-14)18(27)25(10-13-4-2-1-3-5-13)19(23-16)28-12-24-11-21-17(26)9-22-24/h1-8,11,22H,9-10,12H2
Standard InChI Key: XPEQVGFIWMEHCB-UHFFFAOYSA-N
Associated Targets(Human)
Panel NCI-60 (60 carcinoma cell lines) 1088 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 505.34 | Molecular Weight (Monoisotopic): 505.0069 | AlogP: 2.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.59 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.47 | CX Basic pKa: 3.38 | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.33 | Np Likeness Score: -1.57 |
References
| 1. Cascioferro S, Parrino B, Spanò V, Carbone A, Montalbano A, Barraja P, Diana P, Cirrincione G.. (2017) An overview on the recent developments of 1,2,4-triazine derivatives as anticancer compounds., 142 [PMID:28851503] [10.1016/j.ejmech.2017.08.009] |
Source
Source(1):