| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA306860
Max Phase: Preclinical
Molecular Formula: C33H36N6O4S
Molecular Weight: 612.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)Cc1csc2ccccc12)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]c1)C3
Standard InChI: InChI=1S/C33H36N6O4S/c1-3-19(2)29(38-28(40)14-23-18-44-27-10-5-4-9-24(23)27)32(42)37-25-12-11-21-7-6-8-22-13-26(39(30(21)22)33(25)43)31(41)34-15-20-16-35-36-17-20/h4-10,16-19,25-26,29H,3,11-15H2,1-2H3,(H,34,41)(H,35,36)(H,37,42)(H,38,40)/t19-,25-,26-,29-/m0/s1
Standard InChI Key: MEIJZDBFAKTZAL-QVICYHPESA-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: 612.76 | Molecular Weight (Monoisotopic): 612.2519 | AlogP: 3.40 | #Rotatable Bonds: 10 |
| Polar Surface Area: 136.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.05 | CX Basic pKa: 2.41 | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.22 | Np Likeness Score: -0.99 |
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):