ID: ALA5266899
Chembl Id: CHEMBL5266899
Max Phase: Preclinical
Molecular Formula: C22H26FNO2
Molecular Weight: 355.45
Associated Items:
Canonical SMILES: COc1ccc(C2CNC(c3ccccc3F)OC23CCCCC3)cc1
Standard InChI: InChI=1S/C22H26FNO2/c1-25-17-11-9-16(10-12-17)19-15-24-21(18-7-3-4-8-20(18)23)26-22(19)13-5-2-6-14-22/h3-4,7-12,19,21,24H,2,5-6,13-15H2,1H3
Standard InChI Key: GZRCFNZPKFHMAW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 355.45 | Molecular Weight (Monoisotopic): 355.1948 | AlogP: 4.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 30.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.24 | CX LogP: 5.02 | CX LogD: 4.79 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.85 | Np Likeness Score: 0.10 |
| 1. Fu K, Bai Z, Chen L, Ye W, Wang M, Hu J, Liu C, Zhou W.. (2020) Antitumor activity and structure-activity relationship of heparanase inhibitors: Recent advances., 193 [PMID:32222663] [10.1016/j.ejmech.2020.112221] |
| 2. Jia L, Ma S.. (2016) Recent advances in the discovery of heparanase inhibitors as anti-cancer agents., 121 [PMID:27240275] [10.1016/j.ejmech.2016.05.052] |
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