| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392087
Max Phase: Preclinical
Molecular Formula: C29H48N4O6
Molecular Weight: 548.73
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)OC(C)(C)C)C(C)C
Standard InChI: InChI=1S/C29H48N4O6/c1-18(2)14-15-30-26(36)20(5)31-24(35)17-23(34)22(16-21-12-10-9-11-13-21)32-27(37)25(19(3)4)33-28(38)39-29(6,7)8/h9-13,18-20,22-23,25,34H,14-17H2,1-8H3,(H,30,36)(H,31,35)(H,32,37)(H,33,38)/t20-,22-,23-,25-/m0/s1
Standard InChI Key: KAVIURCQYOJSCT-IVIIFCHOSA-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: 548.73 | Molecular Weight (Monoisotopic): 548.3574 | AlogP: 2.68 | #Rotatable Bonds: 14 |
| Polar Surface Area: 145.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.74 | CX Basic pKa: | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.24 | Np Likeness Score: -0.13 |
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):