| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4860725
Max Phase: Preclinical
Molecular Formula: C24H19N5OS
Molecular Weight: 425.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1c(Cc2ccccc2)nc2ccccc2n1Cc1nnc(S)n1-c1ccccc1
Standard InChI: InChI=1S/C24H19N5OS/c30-23-20(15-17-9-3-1-4-10-17)25-19-13-7-8-14-21(19)28(23)16-22-26-27-24(31)29(22)18-11-5-2-6-12-18/h1-14H,15-16H2,(H,27,31)
Standard InChI Key: LIECRUWOAHIPPY-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: 425.52 | Molecular Weight (Monoisotopic): 425.1310 | AlogP: 3.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.60 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.55 | CX Basic pKa: 1.08 | CX LogP: 4.31 | CX LogD: 4.09 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: -1.54 |
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):