| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4093689
Max Phase: Preclinical
Molecular Formula: C32H36N4O5
Molecular Weight: 556.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
Standard InChI: InChI=1S/C32H36N4O5/c1-2-29(37)33-18-9-8-17-28(34-32(40)41-23-24-11-4-3-5-12-24)31(39)36-21-19-35(20-22-36)30(38)27-16-10-14-25-13-6-7-15-26(25)27/h2-7,10-16,28H,1,8-9,17-23H2,(H,33,37)(H,34,40)/t28-/m0/s1
Standard InChI Key: IQDAHYYYLIDXSI-NDEPHWFRSA-N
Associated Targets(Human)
Protein-glutamine gamma-glutamyltransferase 1221 Activities
Protein-glutamine gamma-glutamyltransferase K 164 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Protein-glutamine gamma-glutamyltransferase 6 18 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Protein-glutamine glutamyltransferase E 94 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Coagulation factor XIII 223 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 556.66 | Molecular Weight (Monoisotopic): 556.2686 | AlogP: 3.89 | #Rotatable Bonds: 11 |
| Polar Surface Area: 108.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.49 | CX Basic pKa: | CX LogP: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.28 | Np Likeness Score: -0.70 |
References
| 1. Akbar A, McNeil NMR, Albert MR, Ta V, Adhikary G, Bourgeois K, Eckert RL, Keillor JW.. (2017) Structure-Activity Relationships of Potent, Targeted Covalent Inhibitors That Abolish Both the Transamidation and GTP Binding Activities of Human Tissue Transglutaminase., 60 (18): [PMID:28858494] [10.1021/acs.jmedchem.7b01070] |
| 2. McNeil NMR, Gates EWJ, Firoozi N, Cundy NJ, Leccese J, Eisinga S, Tyndall JDA, Adhikary G, Eckert RL, Keillor JW.. (2022) Structure-activity relationships of N-terminal variants of peptidomimetic tissue transglutaminase inhibitors., 232 [PMID:35158154] [10.1016/j.ejmech.2022.114172] |
| 3. 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):