| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392098
Max Phase: Preclinical
Molecular Formula: C34H57N5O6
Molecular Weight: 631.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
Standard InChI: InChI=1S/C34H57N5O6/c1-20(2)15-16-35-32(43)24(9)36-29(42)19-27(40)26(18-25-13-11-10-12-14-25)37-33(44)31(23(7)8)39-34(45)30(22(5)6)38-28(41)17-21(3)4/h10-14,20-24,26-27,30-31,40H,15-19H2,1-9H3,(H,35,43)(H,36,42)(H,37,44)(H,38,41)(H,39,45)/t24-,26-,27-,30-,31-/m0/s1
Standard InChI Key: DSUDGIUWJOYCMK-PWPQHRGPSA-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: 631.86 | Molecular Weight (Monoisotopic): 631.4309 | AlogP: 2.46 | #Rotatable Bonds: 19 |
| Polar Surface Area: 165.73 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.27 | CX Basic pKa: | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 1 | Heavy Atoms: 45 | QED Weighted: 0.14 | Np Likeness Score: 0.05 |
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):