| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392092
Max Phase: Preclinical
Molecular Formula: C30H50N4O5
Molecular Weight: 546.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](C)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
Standard InChI: InChI=1S/C30H50N4O5/c1-19(2)15-16-31-27(36)22(6)32-25(35)17-21(5)24(18-23-13-11-10-12-14-23)33-28(37)26(20(3)4)34-29(38)39-30(7,8)9/h10-14,19-22,24,26H,15-18H2,1-9H3,(H,31,36)(H,32,35)(H,33,37)(H,34,38)/t21-,22-,24-,26-/m0/s1
Standard InChI Key: WCNDFBSZABDLKV-AAXIEHDTSA-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: 546.75 | Molecular Weight (Monoisotopic): 546.3781 | AlogP: 3.96 | #Rotatable Bonds: 14 |
| Polar Surface Area: 125.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.92 | CX Basic pKa: | CX LogP: 4.15 | CX LogD: 4.15 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.28 | Np Likeness Score: -0.42 |
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):