| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3740441
Max Phase: Preclinical
Molecular Formula: C22H24N4O3
Molecular Weight: 392.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Oc2ccccc2)cc1)c1c(O)nnn1CC1CCCCC1
Standard InChI: InChI=1S/C22H24N4O3/c27-21(20-22(28)24-25-26(20)15-16-7-3-1-4-8-16)23-17-11-13-19(14-12-17)29-18-9-5-2-6-10-18/h2,5-6,9-14,16,28H,1,3-4,7-8,15H2,(H,23,27)
Standard InChI Key: MRTUZARFXYTWBZ-UHFFFAOYSA-N
Associated Targets(non-human)
Chitinase 71 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: 392.46 | Molecular Weight (Monoisotopic): 392.1848 | AlogP: 4.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.27 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.37 | CX Basic pKa: | CX LogP: 4.94 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.64 | Np Likeness Score: -1.34 |
References
| 1. Pippione AC, Dosio F, Ducime A, Federico A, Martina K, Sainas S, Frlund B, Gooyit M, Janda KD, Boschi D, Lolli ML. (2015) Substituted 4-hydroxy-1,2,3-triazoles: synthesis, characterization and first drug design applications through bioisosteric modulation and scaffold hopping approaches, 6 (7): [10.1039/C5MD00182J] |
Source
Source(1):