| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2413405
Max Phase: Preclinical
Molecular Formula: C17H19N5O5S2
Molecular Weight: 437.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C3CC3)cc2)nc(OC)n1
Standard InChI: InChI=1S/C17H19N5O5S2/c1-26-14-9-13(19-16(20-14)27-2)22-29(24,25)12-7-5-11(6-8-12)18-17(28)21-15(23)10-3-4-10/h5-10H,3-4H2,1-2H3,(H,19,20,22)(H2,18,21,23,28)
Standard InChI Key: ZGQLGVDZSLJIOC-UHFFFAOYSA-N
Associated Targets(Human)
Acidic mammalian chitinase 191 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: 437.50 | Molecular Weight (Monoisotopic): 437.0828 | AlogP: 1.52 | #Rotatable Bonds: 7 |
| Polar Surface Area: 131.54 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.34 | CX Basic pKa: 1.03 | CX LogP: 2.65 | CX LogD: 1.91 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -2.07 |
References
| 1. Wakasugi M, Gouda H, Hirose T, Sugawara A, Yamamoto T, Shiomi K, Sunazuka T, Ōmura S, Hirono S.. (2013) Human acidic mammalian chitinase as a novel target for anti-asthma drug design using in silico screening., 21 (11): [PMID:23623259] [10.1016/j.bmc.2013.03.047] |
Source
Source(1):