| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3942712
Max Phase: Preclinical
Molecular Formula: C14H10N4O4
Molecular Weight: 298.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccc([N+](=O)[O-])cc1)n1nnc2ccccc21
Standard InChI: InChI=1S/C14H10N4O4/c19-14(17-13-4-2-1-3-12(13)15-16-17)9-22-11-7-5-10(6-8-11)18(20)21/h1-8H,9H2
Standard InChI Key: DKRMPCOZBHTYLC-UHFFFAOYSA-N
Associated Targets(non-human)
Protein-glutamine gamma-glutamyltransferase 2 55 Activities
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: 298.26 | Molecular Weight (Monoisotopic): 298.0702 | AlogP: 2.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.40 | CX Basic pKa: | CX LogP: 2.08 | CX LogD: 2.08 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.54 | Np Likeness Score: -2.00 |
References
| 1. (2015) Cinnamoyl inhibitors of transglutaminase, |
Source
Source(1):