| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392090
Max Phase: Preclinical
Molecular Formula: C32H61N5O5
Molecular Weight: 595.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](C)[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/C32H61N5O5/c1-18(2)13-14-33-30(40)24(12)34-27(39)17-23(11)25(15-19(3)4)35-31(41)29(22(9)10)37-32(42)28(21(7)8)36-26(38)16-20(5)6/h18-25,28-29H,13-17H2,1-12H3,(H,33,40)(H,34,39)(H,35,41)(H,36,38)(H,37,42)/t23-,24-,25-,28-,29-/m0/s1
Standard InChI Key: VBROOHAYFVCWQQ-ROFHDDJXSA-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: 595.87 | Molecular Weight (Monoisotopic): 595.4673 | AlogP: 3.54 | #Rotatable Bonds: 19 |
| Polar Surface Area: 145.50 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.45 | CX Basic pKa: | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 0 | Heavy Atoms: 42 | QED Weighted: 0.16 | 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):