| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA428244
Max Phase: Preclinical
Molecular Formula: C25H32N4O7
Molecular Weight: 500.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H](C=O)CC(=O)O)C3
Standard InChI: InChI=1S/C25H32N4O7/c1-4-13(2)21(26-14(3)31)24(35)28-18-9-8-15-6-5-7-16-10-19(29(22(15)16)25(18)36)23(34)27-17(12-30)11-20(32)33/h5-7,12-13,17-19,21H,4,8-11H2,1-3H3,(H,26,31)(H,27,34)(H,28,35)(H,32,33)/t13-,17-,18-,19-,21-/m0/s1
Standard InChI Key: PHKDXBRYQQCBAI-RUHZZDLRSA-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: 500.55 | Molecular Weight (Monoisotopic): 500.2271 | AlogP: 0.08 | #Rotatable Bonds: 10 |
| Polar Surface Area: 161.98 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.70 | CX Basic pKa: | CX LogP: -0.15 | CX LogD: -3.45 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: 0.28 |
References
| 1. Maryanoff BE, Costanzo MJ.. (2008) Inhibitors of proteases and amide hydrolases that employ an alpha-ketoheterocycle as a key enabling functionality., 16 (4): [PMID:18053726] [10.1016/j.bmc.2007.11.015] |
Source
Source(1):