| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4846007
Max Phase: Preclinical
Molecular Formula: C34H28N8O2
Molecular Weight: 580.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nn1c(Cn2c(=O)c(Cc3ccccc3)nc3ccccc32)nnc1Cn1c(=O)c(Cc2ccccc2)nc2ccccc21
Standard InChI: InChI=1S/C34H28N8O2/c35-42-31(21-40-29-17-9-7-15-25(29)36-27(33(40)43)19-23-11-3-1-4-12-23)38-39-32(42)22-41-30-18-10-8-16-26(30)37-28(34(41)44)20-24-13-5-2-6-14-24/h1-18H,19-22,35H2
Standard InChI Key: KVALHJKHSZSJBW-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: 580.65 | Molecular Weight (Monoisotopic): 580.2335 | AlogP: 3.69 | #Rotatable Bonds: 8 |
| Polar Surface Area: 126.51 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.74 | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 7 | Heavy Atoms: 44 | QED Weighted: 0.27 | Np Likeness Score: -0.72 |
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):