| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3422119
Max Phase: Preclinical
Molecular Formula: C11H11N5O3
Molecular Weight: 261.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c2[nH]c(-c3nonc3N)nc12
Standard InChI: InChI=1S/C11H11N5O3/c1-17-5-3-4-6(18-2)8-7(5)13-11(14-8)9-10(12)16-19-15-9/h3-4H,1-2H3,(H2,12,16)(H,13,14)
Standard InChI Key: PTBMKLKUBYBLLL-UHFFFAOYSA-N
Associated Targets(non-human)
Paracentrotus lividus 1138 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: 261.24 | Molecular Weight (Monoisotopic): 261.0862 | AlogP: 1.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 112.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.69 | CX Basic pKa: 3.30 | CX LogP: 0.71 | CX LogD: 0.69 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.73 | Np Likeness Score: -0.85 |
References
| 1. Stepanov AI, Astrat'ev AA, Sheremetev AB, Lagutina NK, Palysaeva NV, Tyurin AY, Aleksandrova NS, Sadchikova NP, Suponitsky KY, Atamanenko OP, Konyushkin LD, Semenov RV, Firgang SI, Kiselyov AS, Semenova MN, Semenov VV.. (2015) A facile synthesis and microtubule-destabilizing properties of 4-(1H-benzo[d]imidazol-2-yl)-furazan-3-amines., 94 [PMID:25768706] [10.1016/j.ejmech.2015.02.051] |
Source
Source(1):