| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2413402
Max Phase: Preclinical
Molecular Formula: C17H15N3O2S
Molecular Weight: 325.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1
Standard InChI: InChI=1S/C17H15N3O2S/c1-2-15(21)20-17(23)18-12-8-9-14-13(10-12)19-16(22-14)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H2,18,20,21,23)
Standard InChI Key: OKJOQJJOXALQOR-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: 325.39 | Molecular Weight (Monoisotopic): 325.0885 | AlogP: 3.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.28 | CX Basic pKa: 0.22 | CX LogP: 3.83 | CX LogD: 3.82 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -2.14 |
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):