| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4859228
Max Phase: Preclinical
Molecular Formula: C18H14N4O2S
Molecular Weight: 350.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1c(Cc2ccccc2)nc2ccccc2n1Cc1nnc(S)o1
Standard InChI: InChI=1S/C18H14N4O2S/c23-17-14(10-12-6-2-1-3-7-12)19-13-8-4-5-9-15(13)22(17)11-16-20-21-18(25)24-16/h1-9H,10-11H2,(H,21,25)
Standard InChI Key: QYVCLWCQTZFNAR-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: 350.40 | Molecular Weight (Monoisotopic): 350.0837 | AlogP: 2.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.81 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.73 | CX Basic pKa: 0.76 | CX LogP: 2.48 | CX LogD: 1.80 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: -1.37 |
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):