| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA208246
Max Phase: Preclinical
Molecular Formula: C12H11N3O2
Molecular Weight: 229.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O/N=C1\c2ccccc2OCC1n1ccnc1
Standard InChI: InChI=1S/C12H11N3O2/c16-14-12-9-3-1-2-4-11(9)17-7-10(12)15-6-5-13-8-15/h1-6,8,10,16H,7H2/b14-12+
Standard InChI Key: XNIOEJPXDHWIHV-WYMLVPIESA-N
Associated Targets(non-human)
Mus musculus 284745 Activities
Candida albicans 78123 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cryptococcus bacillisporus 1003 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Aspergillus fumigatus 16427 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Exophiala dermatitidis 27 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 229.24 | Molecular Weight (Monoisotopic): 229.0851 | AlogP: 1.70 | #Rotatable Bonds: 1 |
| Polar Surface Area: 59.64 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.17 | CX Basic pKa: 7.27 | CX LogP: 0.52 | CX LogD: 0.34 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.60 | Np Likeness Score: -0.49 |
References
| 1. Emami S, Kebriaeezadeh A, Zamani MJ, Shafiee A.. (2006) Azolylchromans as a novel scaffold for anticonvulsant activity., 16 (7): [PMID:16439117] [10.1016/j.bmcl.2006.01.004] |
| 2. Babazadeh-Qazijahani M, Badali H, Irannejad H, Afsarian MH, Emami S.. (2014) Imidazolylchromanones containing non-benzylic oxime ethers: synthesis and molecular modeling study of new azole antifungals selective against Cryptococcus gattii., 76 [PMID:24583607] [10.1016/j.ejmech.2014.02.019] |
Source
Source(1):