| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2413400
Max Phase: Preclinical
Molecular Formula: C19H21N5O2S
Molecular Weight: 383.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NNC(N)=S)cc1
Standard InChI: InChI=1S/C19H21N5O2S/c1-24(2)15-10-8-13(9-11-15)12-16(18(26)22-23-19(20)27)21-17(25)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,21,25)(H,22,26)(H3,20,23,27)/b16-12-
Standard InChI Key: IWUDELGJWOPEBX-VBKFSLOCSA-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: 383.48 | Molecular Weight (Monoisotopic): 383.1416 | AlogP: 1.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.92 | CX Basic pKa: 4.54 | CX LogP: 1.92 | CX LogD: 1.92 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.35 | Np Likeness Score: -1.50 |
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):