ID: ALA5288048
Chembl Id: CHEMBL5288048
Max Phase: Preclinical
Molecular Formula: C22H29N3O6S
Molecular Weight: 463.56
Associated Items:
Canonical SMILES: CC(=O)Oc1ccccc1C(=O)NCCCOC(=O)CCCCC1SCC2NC(=O)NC21
Standard InChI: InChI=1S/C22H29N3O6S/c1-14(26)31-17-8-3-2-7-15(17)21(28)23-11-6-12-30-19(27)10-5-4-9-18-20-16(13-32-18)24-22(29)25-20/h2-3,7-8,16,18,20H,4-6,9-13H2,1H3,(H,23,28)(H2,24,25,29)
Standard InChI Key: YYMPNUNLCGMHFW-UHFFFAOYSA-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: 463.56 | Molecular Weight (Monoisotopic): 463.1777 | AlogP: 2.00 | #Rotatable Bonds: 11 |
| Polar Surface Area: 122.83 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.23 | CX Basic pKa: ┄ | CX LogP: 1.01 | CX LogD: 1.01 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.20 | Np Likeness Score: -0.47 |
| 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] |
Source(1):
