| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392093
Max Phase: Preclinical
Molecular Formula: C35H59N5O6
Molecular Weight: 645.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](C)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
Standard InChI: InChI=1S/C35H59N5O6/c1-21(2)17-18-36-31(42)25(8)37-28(41)19-24(7)27(20-26-15-13-12-14-16-26)38-32(43)29(22(3)4)39-33(44)30(23(5)6)40-34(45)46-35(9,10)11/h12-16,21-25,27,29-30H,17-20H2,1-11H3,(H,36,42)(H,37,41)(H,38,43)(H,39,44)(H,40,45)/t24-,25-,27+,29-,30-/m0/s1
Standard InChI Key: YDGPAIMBSACIBH-SMQJSEMVSA-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: 645.89 | Molecular Weight (Monoisotopic): 645.4465 | AlogP: 4.10 | #Rotatable Bonds: 17 |
| Polar Surface Area: 154.73 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.46 | CX Basic pKa: | CX LogP: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: 1 | Heavy Atoms: 46 | QED Weighted: 0.17 | Np Likeness Score: -0.32 |
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):