| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273187
Max Phase: Preclinical
Molecular Formula: C34H39N5O6
Molecular Weight: 613.72
Associated Items:
Representations
Canonical SMILES: C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
Standard InChI: InChI=1S/C34H39N5O6/c1-2-30(40)35-18-9-8-17-29(37-34(44)45-24-25-11-4-3-5-12-25)32(42)36-23-31(41)38-19-21-39(22-20-38)33(43)28-16-10-14-26-13-6-7-15-27(26)28/h2-7,10-16,29H,1,8-9,17-24H2,(H,35,40)(H,36,42)(H,37,44)/t29-/m0/s1
Standard InChI Key: LSMJJBWHHVSMEL-LJAQVGFWSA-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: 613.72 | Molecular Weight (Monoisotopic): 613.2900 | AlogP: 3.01 | #Rotatable Bonds: 13 |
| Polar Surface Area: 137.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.50 | CX Basic pKa: | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.20 | Np Likeness Score: -0.73 |
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):