| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392102
Max Phase: Preclinical
Molecular Formula: C28H52N4O7
Molecular Weight: 556.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C
Standard InChI: InChI=1S/C28H52N4O7/c1-15(2)11-20(30-27(37)25(18(7)8)32-23(34)13-17(5)6)22(33)14-24(35)29-19(9)26(36)31-21(12-16(3)4)28(38)39-10/h15-22,25,33H,11-14H2,1-10H3,(H,29,35)(H,30,37)(H,31,36)(H,32,34)/t19-,20-,21-,22-,25-/m0/s1
Standard InChI Key: PUVUKKVXAWYCGE-XHVFSLISSA-N
Associated Targets(non-human)
Cathepsin D 510 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 556.75 | Molecular Weight (Monoisotopic): 556.3836 | AlogP: 1.66 | #Rotatable Bonds: 17 |
| Polar Surface Area: 162.93 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.97 | CX Basic pKa: | CX LogP: 2.06 | CX LogD: 2.06 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.17 | Np Likeness Score: 0.26 |
References
| 1. Agarwal NS, Rich DH.. (1986) Inhibition of cathepsin D by substrate analogues containing statine and by analogues of pepstatin., 29 (12): [PMID:3783611] [10.1021/jm00162a015] |
Source
Source(1):