ID: ALA5286960
Chembl Id: CHEMBL5286960
Max Phase: Preclinical
Molecular Formula: C24H42O5
Molecular Weight: 410.60
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)C1=C(OC(C)C)[C@@H](CO)OC1=O
Standard InChI: InChI=1S/C24H42O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)22-23(28-19(2)3)21(18-25)29-24(22)27/h19,21,25H,4-18H2,1-3H3/t21-/m1/s1
Standard InChI Key: BLVPAMLGNOHGGD-OAQYLSRUSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 410.60 | Molecular Weight (Monoisotopic): 410.3032 | AlogP: 5.63 | #Rotatable Bonds: 18 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.60 | CX Basic pKa: ┄ | CX LogP: 6.52 | CX LogD: 6.52 |
| Aromatic Rings: ┄ | Heavy Atoms: 29 | QED Weighted: 0.18 | Np Likeness Score: 0.57 |
| 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] |
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