| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4867940
Max Phase: Preclinical
Molecular Formula: C21H23N3O4
Molecular Weight: 381.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)OCCNCCO
Standard InChI: InChI=1S/C21H23N3O4/c25-12-10-22-11-13-28-20(26)15-24-19-9-5-4-8-17(19)23-18(21(24)27)14-16-6-2-1-3-7-16/h1-9,22,25H,10-15H2
Standard InChI Key: UIEJKJICWCLZNT-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: 381.43 | Molecular Weight (Monoisotopic): 381.1689 | AlogP: 1.11 | #Rotatable Bonds: 9 |
| Polar Surface Area: 93.45 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.78 | CX LogP: 1.50 | CX LogD: 0.10 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.43 | Np Likeness Score: -0.84 |
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):