| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA305418
Max Phase: Preclinical
Molecular Formula: C26H33N5O6
Molecular Weight: 511.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cc(O)no1)C3)N(C)C(C)=O
Standard InChI: InChI=1S/C26H33N5O6/c1-5-14(2)22(30(4)15(3)32)25(35)28-19-10-9-16-7-6-8-17-11-20(31(23(16)17)26(19)36)24(34)27-13-18-12-21(33)29-37-18/h6-8,12,14,19-20,22H,5,9-11,13H2,1-4H3,(H,27,34)(H,28,35)(H,29,33)/t14-,19-,20-,22-/m0/s1
Standard InChI Key: DEDSPRJAOZIWFP-YXXMBDFVSA-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: 511.58 | Molecular Weight (Monoisotopic): 511.2431 | AlogP: 1.28 | #Rotatable Bonds: 8 |
| Polar Surface Area: 145.08 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.91 | CX Basic pKa: | CX LogP: 1.13 | CX LogD: -0.82 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.48 | Np Likeness Score: -0.33 |
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):