| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267941
Max Phase: Preclinical
Molecular Formula: C38H47N5O6
Molecular Weight: 669.82
Associated Items:
Representations
Canonical SMILES: C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccc3ccccc23)C(C)CC)CC1
Standard InChI: InChI=1S/C38H47N5O6/c1-4-27(3)34(41-35(45)31-19-13-17-29-16-9-10-18-30(29)31)37(47)43-24-22-42(23-25-43)36(46)32(20-11-12-21-39-33(44)5-2)40-38(48)49-26-28-14-7-6-8-15-28/h5-10,13-19,27,32,34H,2,4,11-12,20-26H2,1,3H3,(H,39,44)(H,40,48)(H,41,45)/t27?,32-,34-/m0/s1
Standard InChI Key: ZPBQIHLQHPDVJV-LQDNDQQYSA-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: 669.82 | Molecular Weight (Monoisotopic): 669.3526 | AlogP: 4.42 | #Rotatable Bonds: 15 |
| 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: 13.44 | CX Basic pKa: | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.16 | Np Likeness Score: -0.55 |
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):