| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3086525
Max Phase: Preclinical
Molecular Formula: C20H22N4O4
Molecular Weight: 382.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)/N=N/c1ccc(C(C)=O)cc1
Standard InChI: InChI=1S/C20H22N4O4/c1-13(25)16-6-8-17(9-7-16)22-23-24(3)20(28)19(21-14(2)26)12-15-4-10-18(27)11-5-15/h4-11,19,27H,12H2,1-3H3,(H,21,26)/b23-22+/t19-/m0/s1
Standard InChI Key: JMNCMEOQFXBJQN-CWJYSFMFSA-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: 382.42 | Molecular Weight (Monoisotopic): 382.1641 | AlogP: 2.80 | #Rotatable Bonds: 7 |
| Polar Surface Area: 111.43 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.50 | CX Basic pKa: | CX LogP: 2.51 | CX LogD: 2.50 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.44 | Np Likeness Score: -0.41 |
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):