| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA303944
Max Phase: Preclinical
Molecular Formula: C24H32N8O4
Molecular Weight: 496.57
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)NCc1nn[nH]n1)C3)N(C)C(C)=O
Standard InChI: InChI=1S/C24H32N8O4/c1-5-13(2)20(31(4)14(3)33)23(35)26-17-10-9-15-7-6-8-16-11-18(32(21(15)16)24(17)36)22(34)25-12-19-27-29-30-28-19/h6-8,13,17-18,20H,5,9-12H2,1-4H3,(H,25,34)(H,26,35)(H,27,28,29,30)/t13-,17-,18-,20-/m0/s1
Standard InChI Key: UVBOXTLBOKIXQQ-RMXWXBJUSA-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: 496.57 | Molecular Weight (Monoisotopic): 496.2547 | AlogP: 0.10 | #Rotatable Bonds: 8 |
| Polar Surface Area: 153.28 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.75 | CX Basic pKa: | CX LogP: 0.76 | CX LogD: -0.76 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.47 | Np Likeness Score: -0.48 |
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):