| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3086531
Max Phase: Preclinical
Molecular Formula: C23H28N4O5
Molecular Weight: 440.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc(/N=N/N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)cc1
Standard InChI: InChI=1S/C23H28N4O5/c1-15(28)17-8-10-18(11-9-17)25-26-27(5)21(30)20(24-22(31)32-23(2,3)4)14-16-6-12-19(29)13-7-16/h6-13,20,29H,14H2,1-5H3,(H,24,31)/b26-25+/t20-/m0/s1
Standard InChI Key: JYODEHSKFBROHL-QTJUSOIVSA-N
Associated Targets(Human)
Plasma 7708 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: 440.50 | Molecular Weight (Monoisotopic): 440.2060 | AlogP: 4.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 120.66 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.50 | CX Basic pKa: | CX LogP: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -0.53 |
References
| 1. Monteiro AS, Almeida J, Cabral G, Severino P, Videira PA, Sousa A, Nunes R, Pereira JD, Francisco AP, Perry MJ, Mendes E, Mendes E.. (2013) Synthesis and evaluation of N-acylamino acids derivatives of triazenes. Activation by tyrosinase in human melanoma cell lines., 70 [PMID:24125877] [10.1016/j.ejmech.2013.09.040] |
Source
Source(1):