| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392101
Max Phase: Preclinical
Molecular Formula: C31H50N4O7
Molecular Weight: 590.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)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/C31H50N4O7/c1-18(2)14-23(33-30(40)28(20(5)6)35-26(37)15-19(3)4)25(36)17-27(38)32-21(7)29(39)34-24(31(41)42-8)16-22-12-10-9-11-13-22/h9-13,18-21,23-25,28,36H,14-17H2,1-8H3,(H,32,38)(H,33,40)(H,34,39)(H,35,37)/t21-,23-,24-,25-,28-/m0/s1
Standard InChI Key: JNINEXBQGLJCOP-FTVGXNHISA-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: 590.76 | Molecular Weight (Monoisotopic): 590.3679 | AlogP: 1.86 | #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: 11.90 | CX Basic pKa: | CX LogP: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 1 | Heavy Atoms: 42 | QED Weighted: 0.17 | Np Likeness Score: 0.21 |
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):