| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3187005
Max Phase: Preclinical
Molecular Formula: C15H17N5O3
Molecular Weight: 315.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN=[N+]=[N-]
Standard InChI: InChI=1S/C15H17N5O3/c1-2-23-15(22)13(19-14(21)9-18-20-16)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8,13,17H,2,7,9H2,1H3,(H,19,21)/t13-/m0/s1
Standard InChI Key: MWWPHJMXSSKQGA-ZDUSSCGKSA-N
Associated Targets(Human)
Caspase-6 1213 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: 315.33 | Molecular Weight (Monoisotopic): 315.1331 | AlogP: 2.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 119.95 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.14 | CX Basic pKa: | CX LogP: 1.50 | CX LogD: 1.39 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.35 | Np Likeness Score: -0.18 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):