| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4859527
Max Phase: Preclinical
Molecular Formula: C18H16N6OS
Molecular Weight: 364.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nn1c(S)nnc1Cn1c(=O)c(Cc2ccccc2)nc2ccccc21
Standard InChI: InChI=1S/C18H16N6OS/c19-24-16(21-22-18(24)26)11-23-15-9-5-4-8-13(15)20-14(17(23)25)10-12-6-2-1-3-7-12/h1-9H,10-11,19H2,(H,22,26)
Standard InChI Key: WWGNEULBJIAYGJ-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 91556 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 364.43 | Molecular Weight (Monoisotopic): 364.1106 | AlogP: 1.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.62 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.39 | CX Basic pKa: 1.66 | CX LogP: 1.46 | CX LogD: 1.17 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.42 | Np Likeness Score: -1.56 |
References
| 1. Ayoup MS, Abu-Serie MM, Awad LF, Teleb M, Ragab HM, Amer A.. (2021) Halting colorectal cancer metastasis via novel dual nanomolar MMP-9/MAO-A quinoxaline-based inhibitors; design, synthesis, and evaluation., 222 [PMID:34116327] [10.1016/j.ejmech.2021.113558] |
Source
Source(1):