| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA68254
Max Phase: Preclinical
Molecular Formula: C25H33N7O4
Molecular Weight: 495.58
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)NCc1nc[nH]n1)C3)N(C)C(C)=O
Standard InChI: InChI=1S/C25H33N7O4/c1-5-14(2)21(31(4)15(3)33)24(35)29-18-10-9-16-7-6-8-17-11-19(32(22(16)17)25(18)36)23(34)26-12-20-27-13-28-30-20/h6-8,13-14,18-19,21H,5,9-12H2,1-4H3,(H,26,34)(H,29,35)(H,27,28,30)/t14-,18-,19-,21-/m0/s1
Standard InChI Key: WLMGTNFJEKXUEK-KKTRPPJXSA-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: 495.58 | Molecular Weight (Monoisotopic): 495.2594 | AlogP: 0.70 | #Rotatable Bonds: 8 |
| Polar Surface Area: 140.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.67 | CX Basic pKa: 1.76 | CX LogP: 0.77 | CX LogD: 0.76 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.49 | Np Likeness Score: -0.50 |
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):