| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3741098
Max Phase: Preclinical
Molecular Formula: C29H30N4O3
Molecular Weight: 482.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Oc2ccccc2)cc1)c1c(OCc2ccccc2)nnn1CC1CCCCC1
Standard InChI: InChI=1S/C29H30N4O3/c34-28(30-24-16-18-26(19-17-24)36-25-14-8-3-9-15-25)27-29(35-21-23-12-6-2-7-13-23)31-32-33(27)20-22-10-4-1-5-11-22/h2-3,6-9,12-19,22H,1,4-5,10-11,20-21H2,(H,30,34)
Standard InChI Key: KCJPLSOMHWHDRC-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: 482.58 | Molecular Weight (Monoisotopic): 482.2318 | AlogP: 6.48 | #Rotatable Bonds: 9 |
| Polar Surface Area: 78.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.81 | CX LogD: 6.81 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.30 | Np Likeness Score: -1.23 |
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):