| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392190
Max Phase: Preclinical
Molecular Formula: C33H62ClN5O6S
Molecular Weight: 656.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCNC(=O)[C@H](C)NC(=O)C(C(=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)[S+](C)C.[Cl-]
Standard InChI: InChI=1S/C33H61N5O6S.ClH/c1-18(2)14-15-34-30(41)23(11)35-33(44)29(45(12)13)28(40)24(16-19(3)4)36-31(42)27(22(9)10)38-32(43)26(21(7)8)37-25(39)17-20(5)6;/h18-24,26-27,29H,14-17H2,1-13H3,(H4-,34,35,36,37,38,39,41,42,43,44);1H/t23-,24-,26-,27-,29?;/m0./s1
Standard InChI Key: ZRTUZHWNSMALCG-NCZPPGLASA-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: 656.96 | Molecular Weight (Monoisotopic): 656.4415 | AlogP: 2.33 | #Rotatable Bonds: 20 |
| Polar Surface Area: 162.57 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.88 | CX Basic pKa: | CX LogP: 2.76 | CX LogD: 2.76 |
| Aromatic Rings: 0 | Heavy Atoms: 45 | QED Weighted: 0.10 | Np Likeness Score: -0.11 |
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):