| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269332
Max Phase: Preclinical
Molecular Formula: C20H28ClN3O3
Molecular Weight: 393.92
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/Cl)NCC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
Standard InChI: InChI=1S/C20H28ClN3O3/c21-2-1-17(25)22-13-18(26)23-3-5-24(6-4-23)19(27)20-10-14-7-15(11-20)9-16(8-14)12-20/h1-2,14-16H,3-13H2,(H,22,25)/b2-1+
Standard InChI Key: IYKFEJZGDHNKMD-OWOJBTEDSA-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: 393.92 | Molecular Weight (Monoisotopic): 393.1819 | AlogP: 1.74 | #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: 12.86 | CX Basic pKa: 1.18 | CX LogP: 1.06 | CX LogD: 1.06 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.74 | Np Likeness Score: -0.90 |
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):