| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279051
Max Phase: Preclinical
Molecular Formula: C36H43N5O5
Molecular Weight: 625.77
Associated Items:
Representations
Canonical SMILES: C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1C)C(=O)N1CCN(C(=O)[C@@H](C)NC(=O)c2cccc3ccccc23)CC1
Standard InChI: InChI=1S/C36H43N5O5/c1-4-32(42)37-19-10-9-18-31(39-33(43)24-28-14-6-5-12-25(28)2)36(46)41-22-20-40(21-23-41)35(45)26(3)38-34(44)30-17-11-15-27-13-7-8-16-29(27)30/h4-8,11-17,26,31H,1,9-10,18-24H2,2-3H3,(H,37,42)(H,38,44)(H,39,43)/t26-,31+/m1/s1
Standard InChI Key: ZOEKUVGKOXRGLK-NEEKEDPPSA-N
Associated Targets(Human)
Protein-glutamine gamma-glutamyltransferase 1221 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 625.77 | Molecular Weight (Monoisotopic): 625.3264 | AlogP: 3.14 | #Rotatable Bonds: 13 |
| Polar Surface Area: 127.92 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.83 | CX Basic pKa: | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.20 | Np Likeness Score: -0.81 |
References
| 1. Cundy NJ, Arciszewski J, Gates EWJ, Acton SL, Passley KD, Awoonor-Williams E, Boyd EK, Xu N, Pierson É, Fernandez-Ansieta C, Albert MR, McNeil NMR, Adhikary G, Eckert RL, Keillor JW.. (2023) Novel irreversible peptidic inhibitors of transglutaminase 2., 14 (2.0): [PMID:36846375] [10.1039/d2md00417h] |
Source
Source(1):