| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3085785
Max Phase: Preclinical
Molecular Formula: C22H25N5O4
Molecular Weight: 423.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(/N=N/c1ccc(C#N)cc1)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
Standard InChI: InChI=1S/C22H25N5O4/c1-22(2,3)31-21(30)24-19(13-15-7-11-18(28)12-8-15)20(29)27(4)26-25-17-9-5-16(14-23)6-10-17/h5-12,19,28H,13H2,1-4H3,(H,24,30)/b26-25+/t19-/m0/s1
Standard InChI Key: LFQQEFJPAIPOQI-FIEZSYLZSA-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: 423.47 | Molecular Weight (Monoisotopic): 423.1907 | AlogP: 3.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 127.38 | 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: 4.48 | CX LogD: 4.47 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: -0.80 |
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):