| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4863152
Max Phase: Preclinical
Molecular Formula: C18H17ClN2O2
Molecular Weight: 328.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1c(Cc2ccccc2)nc2ccccc2n1CC(O)CCl
Standard InChI: InChI=1S/C18H17ClN2O2/c19-11-14(22)12-21-17-9-5-4-8-15(17)20-16(18(21)23)10-13-6-2-1-3-7-13/h1-9,14,22H,10-12H2
Standard InChI Key: RKECMEJOITZMAW-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: 328.80 | Molecular Weight (Monoisotopic): 328.0979 | AlogP: 2.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.97 | CX Basic pKa: 0.78 | CX LogP: 2.96 | CX LogD: 2.96 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -0.63 |
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):