| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA305293
Max Phase: Preclinical
Molecular Formula: C23H30N4O7
Molecular Weight: 474.51
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)N[C@H](C=O)CC(=O)O
Standard InChI: InChI=1S/C23H30N4O7/c1-4-13(2)21(25-14(3)29)23(34)24-11-19(30)27-17-8-6-5-7-15(17)9-18(27)22(33)26-16(12-28)10-20(31)32/h5-8,12-13,16,18,21H,4,9-11H2,1-3H3,(H,24,34)(H,25,29)(H,26,33)(H,31,32)/t13-,16-,18-,21-/m0/s1
Standard InChI Key: PQDSZTPUEFNPLL-CZBBOPSRSA-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: 474.51 | Molecular Weight (Monoisotopic): 474.2114 | AlogP: -0.23 | #Rotatable Bonds: 11 |
| 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: 3.86 | CX Basic pKa: | CX LogP: -0.84 | CX LogD: -4.08 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.32 | Np Likeness Score: -0.28 |
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):