ID: ALA2136951
Chembl Id: CHEMBL2136951
Cas Number: 76674-21-0
PubChem CID: 91727
Product Number: F114585
Max Phase: Preclinical
Molecular Formula: C16H13F2N3O
Molecular Weight: 301.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
Standard InChI: InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2
Standard InChI Key: JWUCHKBSVLQQCO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 301.30 | Molecular Weight (Monoisotopic): 301.1027 | AlogP: 2.49 | #Rotatable Bonds: 4 |
| 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: 12.55 | CX Basic pKa: 1.99 | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -1.60 |
| 1. PubChem BioAssay data set, |
| 2. Cohen R, Omari N, Porat A, Edelstein M.. (2012) Management of Macrophomina wilt in melons using grafting or fungicide soil application: Pathological, horticultural and economical aspects, 35 [10.1016/j.cropro.2011.12.015] |
| 3. Eckert MR, Rossall S, Selley A, Fitt BD.. (2010) Effects of fungicides on in vitro spore germination and mycelial growth of the phytopathogens Leptosphaeria maculans and L. biglobosa (phoma stem canker of oilseed rape)., 66 (4): [PMID:20013877] [10.1002/ps.1890] |
| 4. PubChem BioAssay data set, |
Source(2):
