| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA71937
Max Phase: Preclinical
Molecular Formula: C21H32N4O7
Molecular Weight: 452.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N2C1=O
Standard InChI: InChI=1S/C21H32N4O7/c1-4-11(2)18(22-12(3)27)20(31)24-15-7-5-14-6-8-16(25(14)21(15)32)19(30)23-13(10-26)9-17(28)29/h10-11,13-16,18H,4-9H2,1-3H3,(H,22,27)(H,23,30)(H,24,31)(H,28,29)/t11-,13-,14-,15-,16-,18-/m0/s1
Standard InChI Key: AGTSGMXJICZTML-QSUVNEBKSA-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: 452.51 | Molecular Weight (Monoisotopic): 452.2271 | AlogP: -0.67 | #Rotatable Bonds: 10 |
| Polar Surface Area: 161.98 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.97 | CX Basic pKa: | CX LogP: -1.46 | CX LogD: -4.63 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.32 | Np Likeness Score: 0.29 |
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):