| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA255387
Max Phase: Preclinical
Molecular Formula: C33H36N6O8
Molecular Weight: 644.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)c1nnc(-c2ccccc2)o1)C3
Standard InChI: InChI=1S/C33H36N6O8/c1-4-17(2)26(34-18(3)40)30(45)35-22-14-13-19-11-8-12-21-15-24(39(27(19)21)33(22)46)29(44)36-23(16-25(41)42)28(43)32-38-37-31(47-32)20-9-6-5-7-10-20/h5-12,17,22-24,26H,4,13-16H2,1-3H3,(H,34,40)(H,35,45)(H,36,44)(H,41,42)/t17-,22-,23-,24-,26-/m0/s1
Standard InChI Key: JDSAQRQEFBZZNN-BTUHLANLSA-N
Associated Targets(Human)
Granzyme B 52 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: 644.69 | Molecular Weight (Monoisotopic): 644.2595 | AlogP: 1.82 | #Rotatable Bonds: 12 |
| Polar Surface Area: 200.90 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.18 | CX Basic pKa: | CX LogP: 1.15 | CX LogD: -1.89 |
| Aromatic Rings: 3 | Heavy Atoms: 47 | QED Weighted: 0.21 | Np Likeness Score: -0.35 |
References
| 1. Maryanoff BE, Costanzo MJ.. (2008) Inhibitors of proteases and amide hydrolases that employ an alpha-ketoheterocycle as a key enabling functionality., 16 (4): [PMID:18053726] [10.1016/j.bmc.2007.11.015] |
Source
Source(1):