| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287442
Max Phase: Preclinical
Molecular Formula: C19H26ClN3O
Molecular Weight: 347.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@@H]1CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn1cncn1
Standard InChI: InChI=1S/C19H26ClN3O/c1-2-3-4-16-7-8-17(11-15-5-9-18(20)10-6-15)19(16,24)12-23-14-21-13-22-23/h5-6,9-10,13-14,16-17,24H,2-4,7-8,11-12H2,1H3/t16-,17-,19-/m1/s1
Standard InChI Key: YDWXBLOQLSPXQY-ZHALLVOQSA-N
Associated Targets(non-human)
Botrytis cinerea 4183 Activities
Alternaria mali 94 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cucumis sativus 803 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Triticum aestivum 1582 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Sclerotinia sclerotiorum 877 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rhizoctonia solani 2251 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Pyricularia oryzae 1832 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Monilinia fructicola 69 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Colletotrichum gloeosporioides 560 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Fusarium fujikuroi 210 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Fusarium oxysporum f. sp. cucumerinum 63 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Colletotrichum lagenaria 239 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Bipolaris oryzae 287 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cercospora beticola 433 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: 347.89 | Molecular Weight (Monoisotopic): 347.1764 | AlogP: 4.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 50.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.82 | CX Basic pKa: 2.01 | CX LogP: 4.55 | CX LogD: 4.55 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: 0.04 |
References
| 1. SAISHOJI T, ITO A, KUMAZAWA S, CHUMAN H. (1998) Structure-Activity Relationships of Enantiomers of the Azole Fungicide Ipconazole and Its Related Compounds, 23 (2): [10.1584/jpestics.23.129] |
Source
Source(1):