| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA70602
Max Phase: Preclinical
Molecular Formula: C22H34N4O9
Molecular Weight: 498.53
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O
Standard InChI: InChI=1S/C22H34N4O9/c1-4-12(2)19(23-13(3)28)21(34)25-15(7-8-17(29)30)22(35)26-9-5-6-16(26)20(33)24-14(11-27)10-18(31)32/h11-12,14-16,19H,4-10H2,1-3H3,(H,23,28)(H,24,33)(H,25,34)(H,29,30)(H,31,32)/t12-,14-,15-,16-,19-/m0/s1
Standard InChI Key: JFFGRTYAQZRQMF-RWBKLUSOSA-N
Associated Targets(Human)
Granzyme B 52 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 498.53 | Molecular Weight (Monoisotopic): 498.2326 | AlogP: -0.96 | #Rotatable Bonds: 14 |
| Polar Surface Area: 199.28 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.71 | CX Basic pKa: | CX LogP: -1.92 | CX LogD: -8.21 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.19 | Np Likeness Score: 0.27 |
References
| 1. Willoughby CA, Bull HG, Garcia-Calvo M, Jiang J, Chapman KT, Thornberry NA.. (2002) Discovery of potent, selective human granzyme B inhibitors that inhibit CTL mediated apoptosis., 12 (16): [PMID:12127536] [10.1016/s0960-894x(02)00363-3] |
Source
Source(1):