| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270812
Max Phase: Preclinical
Molecular Formula: C41H44BrN5O5
Molecular Weight: 766.74
Associated Items:
Representations
Canonical SMILES: C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1Br)C(=O)N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccc3ccccc23)CC1
Standard InChI: InChI=1S/C41H44BrN5O5/c1-2-37(48)43-22-11-10-21-35(44-38(49)28-31-16-7-9-20-34(31)42)40(51)46-23-25-47(26-24-46)41(52)36(27-29-13-4-3-5-14-29)45-39(50)33-19-12-17-30-15-6-8-18-32(30)33/h2-9,12-20,35-36H,1,10-11,21-28H2,(H,43,48)(H,44,49)(H,45,50)/t35-,36+/m0/s1
Standard InChI Key: PPUXAPNMYZRJKB-MPQUPPDSSA-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: 766.74 | Molecular Weight (Monoisotopic): 765.2526 | AlogP: 4.81 | #Rotatable Bonds: 15 |
| 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: 12.48 | CX Basic pKa: | CX LogP: 4.96 | CX LogD: 4.96 |
| Aromatic Rings: 4 | Heavy Atoms: 52 | QED Weighted: 0.12 | Np Likeness Score: -0.60 |
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):