| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4869899
Max Phase: Preclinical
Molecular Formula: C26H18N4O4
Molecular Weight: 450.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)NN=c1c(=O)c2ccccc2c1=O
Standard InChI: InChI=1S/C26H18N4O4/c31-22(28-29-23-24(32)17-10-4-5-11-18(17)25(23)33)15-30-21-13-7-6-12-19(21)27-20(26(30)34)14-16-8-2-1-3-9-16/h1-13H,14-15H2,(H,28,31)
Standard InChI Key: GDQMFYOPCHCMNK-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: 450.45 | Molecular Weight (Monoisotopic): 450.1328 | AlogP: 1.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.29 | CX Basic pKa: 0.76 | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: -0.98 |
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):