| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA436855
Max Phase: Preclinical
Molecular Formula: C32H35N5O7S
Molecular Weight: 633.73
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](CC(=O)O)C(=O)c1nc2ccccc2s1)C3
Standard InChI: InChI=1S/C32H35N5O7S/c1-4-16(2)26(33-17(3)38)30(43)34-21-13-12-18-8-7-9-19-14-23(37(27(18)19)32(21)44)29(42)35-22(15-25(39)40)28(41)31-36-20-10-5-6-11-24(20)45-31/h5-11,16,21-23,26H,4,12-15H2,1-3H3,(H,33,38)(H,34,43)(H,35,42)(H,39,40)/t16-,21-,22-,23-,26-/m0/s1
Standard InChI Key: FYVRQGPULACGDC-JAEJYZBISA-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: 633.73 | Molecular Weight (Monoisotopic): 633.2257 | AlogP: 2.38 | #Rotatable Bonds: 11 |
| Polar Surface Area: 174.87 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.14 | CX Basic pKa: | CX LogP: 2.29 | CX LogD: -0.79 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.23 | Np Likeness Score: -0.48 |
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):