| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2413401
Max Phase: Preclinical
Molecular Formula: C11H11N5O2
Molecular Weight: 245.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N/N=C/c1ccco1)N/N=C/c1ccco1
Standard InChI: InChI=1S/C11H11N5O2/c12-11(15-13-7-9-3-1-5-17-9)16-14-8-10-4-2-6-18-10/h1-8H,(H3,12,15,16)/b13-7+,14-8+
Standard InChI Key: PPEKKYIUEFATFJ-FNCQTZNRSA-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: 245.24 | Molecular Weight (Monoisotopic): 245.0913 | AlogP: 1.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.60 | CX LogP: 1.29 | CX LogD: 1.28 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.43 | Np Likeness Score: -0.95 |
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):