| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA433112
Max Phase: Preclinical
Molecular Formula: C39H46N8O7
Molecular Weight: 738.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C(=O)[C@@H](CCCCC(=N)N)NC(=O)[C@H](CCCCC(=N)N)NC(=O)OCc1ccccc1)c1ccc(C#C/C=C/c2ccc([N+](=O)[O-])c(O)c2)cc1
Standard InChI: InChI=1S/C39H46N8O7/c1-46(30-22-19-27(20-23-30)11-5-6-12-28-21-24-33(47(52)53)34(48)25-28)38(50)32(16-8-10-18-36(42)43)44-37(49)31(15-7-9-17-35(40)41)45-39(51)54-26-29-13-3-2-4-14-29/h2-4,6,12-14,19-25,31-32,48H,7-10,15-18,26H2,1H3,(H3,40,41)(H3,42,43)(H,44,49)(H,45,51)/b12-6+/t31-,32+/m0/s1
Standard InChI Key: ZDDFRNHHWJSVBN-XEIKXNLXSA-N
Associated Targets(non-human)
Cathepsin B 273 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: 738.85 | Molecular Weight (Monoisotopic): 738.3489 | AlogP: 5.10 | #Rotatable Bonds: 19 |
| Polar Surface Area: 250.85 | Molecular Species: BASE | HBA: 9 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 6.65 | CX Basic pKa: 13.15 | CX LogP: 3.33 | CX LogD: 1.67 |
| Aromatic Rings: 3 | Heavy Atoms: 54 | QED Weighted: 0.02 | Np Likeness Score: -0.26 |
References
| 1. Pryor KE, La Clair JJ.. (1999) A rapid method to identify exo-protease inhibitors., 9 (16): [PMID:10476856] [10.1016/s0960-894x(99)00387-x] |
Source
Source(1):