ID: ALA3915291
Chembl Id: CHEMBL3915291
PubChem CID: 53793590
Max Phase: Preclinical
Molecular Formula: C18H26N2O6
Molecular Weight: 366.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)[C@H]1CCCN1C(=O)[C@H]1CC[C@@H](C(=O)N2CCC[C@@H]2C(=O)O)CC1
Standard InChI: InChI=1S/C18H26N2O6/c21-15(19-9-1-3-13(19)17(23)24)11-5-7-12(8-6-11)16(22)20-10-2-4-14(20)18(25)26/h11-14H,1-10H2,(H,23,24)(H,25,26)/t11-,12+,13-,14-/m1/s1
Standard InChI Key: FDNIGHHBUMEGCB-XJFOESAGSA-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: Small molecule | 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: 366.41 | Molecular Weight (Monoisotopic): 366.1791 | AlogP: 0.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 115.22 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.51 | CX Basic pKa: ┄ | CX LogP: 0.59 | CX LogD: -5.93 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.77 | Np Likeness Score: -0.42 |
| 1. (2006) Compounds inhibiting the binding of sap for treating osteoarthritis, |
Source(1):
