| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4866360
Max Phase: Preclinical
Molecular Formula: C19H18N2O3
Molecular Weight: 322.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21
Standard InChI: InChI=1S/C19H18N2O3/c1-2-24-18(22)13-21-17-11-7-6-10-15(17)20-16(19(21)23)12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3
Standard InChI Key: OSOLZQQBCVZCPC-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: 322.36 | Molecular Weight (Monoisotopic): 322.1317 | AlogP: 2.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.76 | CX LogP: 2.91 | CX LogD: 2.91 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -1.10 |
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):