ID: ALA3704764
Chembl Id: CHEMBL3704764
PubChem CID: 118797797
Max Phase: Preclinical
Molecular Formula: C27H49N5O9S
Molecular Weight: 619.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CC(NC(=O)[C@H](CS(C)(=O)=O)NC(=O)C1NOC2OCCC21)[C@@H](O)CC(C)C(=O)NC(C(=O)N(C)C)C(C)C
Standard InChI: InChI=1S/C27H49N5O9S/c1-14(2)11-18(20(33)12-16(5)23(34)30-21(15(3)4)26(37)32(6)7)28-24(35)19(13-42(8,38)39)29-25(36)22-17-9-10-40-27(17)41-31-22/h14-22,27,31,33H,9-13H2,1-8H3,(H,28,35)(H,29,36)(H,30,34)/t16?,17?,18?,19-,20-,21?,22?,27?/m0/s1
Standard InChI Key: UWXPGRHURKVHPR-HVZPKMKHSA-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: 619.78 | Molecular Weight (Monoisotopic): 619.3251 | AlogP: -1.07 | #Rotatable Bonds: 15 |
| Polar Surface Area: 192.47 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.84 | CX Basic pKa: 3.32 | CX LogP: -1.39 | CX LogD: -1.39 |
| Aromatic Rings: ┄ | Heavy Atoms: 42 | QED Weighted: 0.15 | Np Likeness Score: 0.29 |
| 1. (2015) Inhibition of memapsin 1 cleavage in the treatment of diabetes, |
Source(1):
