| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282531
Max Phase: Preclinical
Molecular Formula: C41H45N5O6
Molecular Weight: 703.84
Associated Items:
Representations
Canonical SMILES: C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccc3ccccc23)CC1
Standard InChI: InChI=1S/C41H45N5O6/c1-2-37(47)42-23-12-11-22-35(44-41(51)52-29-31-16-7-4-8-17-31)39(49)45-24-26-46(27-25-45)40(50)36(28-30-14-5-3-6-15-30)43-38(48)34-21-13-19-32-18-9-10-20-33(32)34/h2-10,13-21,35-36H,1,11-12,22-29H2,(H,42,47)(H,43,48)(H,44,51)/t35-,36+/m0/s1
Standard InChI Key: QBXHFWWRRACWFY-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: 703.84 | Molecular Weight (Monoisotopic): 703.3370 | AlogP: 4.62 | #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: 13.51 | CX Basic pKa: | CX LogP: 4.71 | CX LogD: 4.71 |
| Aromatic Rings: 4 | Heavy Atoms: 52 | QED Weighted: 0.12 | Np Likeness Score: -0.47 |
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):