ID: ALA3704769
Chembl Id: CHEMBL3704769
PubChem CID: 118797802
Max Phase: Preclinical
Molecular Formula: C36H49N5O7S
Molecular Weight: 695.88
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CNC(=O)C(NCC(O)C(Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(C)O
Standard InChI: InChI=1S/C36H49N5O7S/c1-23(2)21-38-36(46)33(25(4)42)37-22-32(43)31(17-26-13-9-7-10-14-26)40-35(45)29-18-28(19-30(20-29)41(5)49(6,47)48)34(44)39-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,31-33,37,42-43H,17,21-22H2,1-6H3,(H,38,46)(H,39,44)(H,40,45)
Standard InChI Key: ZIEVAMMZKBNDFB-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: 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: 695.88 | Molecular Weight (Monoisotopic): 695.3353 | AlogP: 2.39 | #Rotatable Bonds: 17 |
| Polar Surface Area: 177.17 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.74 | CX Basic pKa: 7.98 | CX LogP: 2.02 | CX LogD: 1.33 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.12 | Np Likeness Score: -0.53 |
| 1. (2015) Inhibition of memapsin 1 cleavage in the treatment of diabetes, |
Source(1):
