| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392083
Max Phase: Preclinical
Molecular Formula: C31H59N5O7
Molecular Weight: 613.84
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)OC(C)(C)C)C(C)C)C(C)C
Standard InChI: InChI=1S/C31H59N5O7/c1-17(2)13-14-32-27(39)21(9)33-24(38)16-23(37)22(15-18(3)4)34-28(40)25(19(5)6)35-29(41)26(20(7)8)36-30(42)43-31(10,11)12/h17-23,25-26,37H,13-16H2,1-12H3,(H,32,39)(H,33,38)(H,34,40)(H,35,41)(H,36,42)/t21-,22+,23+,25-,26-/m0/s1
Standard InChI Key: GQYQVRLKCQSBAG-GDKKAJJHSA-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: 613.84 | Molecular Weight (Monoisotopic): 613.4414 | AlogP: 2.63 | #Rotatable Bonds: 17 |
| Polar Surface Area: 174.96 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.39 | CX Basic pKa: | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 0 | Heavy Atoms: 43 | QED Weighted: 0.15 | Np Likeness Score: 0.00 |
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):