| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4852596
Max Phase: Preclinical
Molecular Formula: C24H21N5O2S
Molecular Weight: 443.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)NNC(=S)Nc1ccccc1
Standard InChI: InChI=1S/C24H21N5O2S/c30-22(27-28-24(32)25-18-11-5-2-6-12-18)16-29-21-14-8-7-13-19(21)26-20(23(29)31)15-17-9-3-1-4-10-17/h1-14H,15-16H2,(H,27,30)(H2,25,28,32)
Standard InChI Key: HSEJNGQSFXATBM-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 91556 Activities
Matrix metalloproteinase 9 6779 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Monoamine oxidase A 11911 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Monoamine oxidase B 8835 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 443.53 | Molecular Weight (Monoisotopic): 443.1416 | AlogP: 3.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.78 | CX Basic pKa: 0.76 | CX LogP: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.32 | Np Likeness Score: -1.70 |
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):