| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278364
Max Phase: Preclinical
Molecular Formula: C21H28F3N3O3
Molecular Weight: 427.47
Associated Items:
Representations
Canonical SMILES: C=C(C(=O)NCC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)C(F)(F)F
Standard InChI: InChI=1S/C21H28F3N3O3/c1-13(21(22,23)24)18(29)25-12-17(28)26-2-4-27(5-3-26)19(30)20-9-14-6-15(10-20)8-16(7-14)11-20/h14-16H,1-12H2,(H,25,29)
Standard InChI Key: ADZCQZOSAGKWFG-UHFFFAOYSA-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: 427.47 | Molecular Weight (Monoisotopic): 427.2083 | AlogP: 2.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.72 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.08 | CX Basic pKa: 1.17 | CX LogP: 1.51 | CX LogD: 1.51 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: -0.99 |
References
| 1. Mader L, Watt SKI, Iyer HR, Nguyen L, Kaur H, Keillor JW.. (2023) The war on hTG2: warhead optimization in small molecule human tissue transglutaminase inhibitors., 14 (2.0): [PMID:36846370] [10.1039/d2md00378c] |
Source
Source(1):