| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392084
Max Phase: Preclinical
Molecular Formula: C31H59N5O6
Molecular Weight: 597.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
Standard InChI: InChI=1S/C31H59N5O6/c1-17(2)12-13-32-29(40)22(11)33-26(39)16-24(37)23(14-18(3)4)34-30(41)28(21(9)10)36-31(42)27(20(7)8)35-25(38)15-19(5)6/h17-24,27-28,37H,12-16H2,1-11H3,(H,32,40)(H,33,39)(H,34,41)(H,35,38)(H,36,42)/t22-,23+,24-,27-,28-/m0/s1
Standard InChI Key: JTZSUTRATHTTMW-DWFKVPPKSA-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: 597.84 | Molecular Weight (Monoisotopic): 597.4465 | AlogP: 2.26 | #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: 12.32 | CX Basic pKa: | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 0 | Heavy Atoms: 42 | QED Weighted: 0.13 | Np Likeness Score: 0.14 |
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):