| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5291135
Max Phase: Preclinical
Molecular Formula: C35H40BrN5O5
Molecular Weight: 690.64
Associated Items:
Representations
Canonical SMILES: C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1Br)C(=O)N1CCN(C(=O)[C@@H](C)NC(=O)c2cccc3ccccc23)CC1
Standard InChI: InChI=1S/C35H40BrN5O5/c1-3-31(42)37-18-9-8-17-30(39-32(43)23-26-12-5-7-16-29(26)36)35(46)41-21-19-40(20-22-41)34(45)24(2)38-33(44)28-15-10-13-25-11-4-6-14-27(25)28/h3-7,10-16,24,30H,1,8-9,17-23H2,2H3,(H,37,42)(H,38,44)(H,39,43)/t24-,30+/m1/s1
Standard InChI Key: AFNFQGFWVDQHQD-HLADLETHSA-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: 690.64 | Molecular Weight (Monoisotopic): 689.2213 | AlogP: 3.59 | #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: 12.52 | CX Basic pKa: | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.19 | Np Likeness Score: -0.80 |
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):