| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3086528
Max Phase: Preclinical
Molecular Formula: C18H19BrN4O3
Molecular Weight: 419.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)/N=N/c1ccc(Br)cc1
Standard InChI: InChI=1S/C18H19BrN4O3/c1-12(24)20-17(11-13-3-9-16(25)10-4-13)18(26)23(2)22-21-15-7-5-14(19)6-8-15/h3-10,17,25H,11H2,1-2H3,(H,20,24)/b22-21+/t17-/m0/s1
Standard InChI Key: NZOCMQHKIFADSY-SIUCFOQUSA-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: 419.28 | Molecular Weight (Monoisotopic): 418.0641 | AlogP: 3.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.36 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.50 | CX Basic pKa: | CX LogP: 3.72 | CX LogD: 3.71 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.56 | Np Likeness Score: -0.45 |
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):