ID: ALA3664021
Chembl Id: CHEMBL3664021
PubChem CID: 118797813
Max Phase: Preclinical
Molecular Formula: C34H50N4O6
Molecular Weight: 610.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC(O)C(NCC(O)C(Cc1ccccc1)NC(=O)c1cc(C)cc(C(=O)N2CCCC2OC)c1)C(=O)NCC(C)C
Standard InChI: InChI=1S/C34H50N4O6/c1-6-11-28(39)31(33(42)36-20-22(2)3)35-21-29(40)27(18-24-12-8-7-9-13-24)37-32(41)25-16-23(4)17-26(19-25)34(43)38-15-10-14-30(38)44-5/h7-9,12-13,16-17,19,22,27-31,35,39-40H,6,10-11,14-15,18,20-21H2,1-5H3,(H,36,42)(H,37,41)
Standard InChI Key: WFZPJFBWUKKUTA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 610.80 | Molecular Weight (Monoisotopic): 610.3730 | AlogP: 2.80 | #Rotatable Bonds: 16 |
| Polar Surface Area: 140.23 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.86 | CX Basic pKa: 8.03 | CX LogP: 3.44 | CX LogD: 2.72 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.20 | Np Likeness Score: -0.16 |
| 1. (2015) Inhibition of memapsin 1 cleavage in the treatment of diabetes, |
Source(1):
