| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4855717
Max Phase: Preclinical
Molecular Formula: C20H16N4O4
Molecular Weight: 376.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CC(=O)N(C(=O)Cn2c(=O)c(Cc3ccccc3)nc3ccccc32)N1
Standard InChI: InChI=1S/C20H16N4O4/c25-17-11-18(26)24(22-17)19(27)12-23-16-9-5-4-8-14(16)21-15(20(23)28)10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,22,25)
Standard InChI Key: HBWLZINONPUBRO-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: 376.37 | Molecular Weight (Monoisotopic): 376.1172 | AlogP: 0.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.37 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.02 | CX Basic pKa: 0.76 | CX LogP: 1.11 | CX LogD: -1.21 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -0.87 |
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):