ID: ALA2270940
Max Phase: Preclinical
Molecular Formula: C14H12F3N5O7S
Molecular Weight: 451.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2nc(C(F)(F)F)ccc2C(=O)O)n1
Standard InChI: InChI=1S/C14H12F3N5O7S/c1-28-8-5-9(29-2)20-12(19-8)21-13(25)22-30(26,27)10-6(11(23)24)3-4-7(18-10)14(15,16)17/h3-5H,1-2H3,(H,23,24)(H2,19,20,21,22,25)
Standard InChI Key: HCNBYBFTNHEQQJ-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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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 451.34 | Molecular Weight (Monoisotopic): 451.0410 | AlogP: 1.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 169.70 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.51 | CX Basic pKa: 2.61 | CX LogP: 2.10 | CX LogD: -1.90 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.58 | Np Likeness Score: -1.22 |
| 1. Tind T, Mathiesen TJ, Jensen JE, Ritz C, Streibig JC.. (2009) Using a selectivity index to evaluate logarithmic spraying in grass seed crops., 65 (11): [PMID:19655396] [10.1002/ps.1819] |
Source(1):
