ID: ALA2270941
Max Phase: Preclinical
Molecular Formula: C13H12IN5O6S
Molecular Weight: 493.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1nc(C)nc(NC(=O)NS(=O)(=O)c2cc(I)ccc2C(=O)O)n1
Standard InChI: InChI=1S/C13H12IN5O6S/c1-6-15-11(18-13(16-6)25-2)17-12(22)19-26(23,24)9-5-7(14)3-4-8(9)10(20)21/h3-5H,1-2H3,(H,20,21)(H2,15,16,17,18,19,22)
Standard InChI Key: MBFHUWCOCCICOK-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: 493.24 | Molecular Weight (Monoisotopic): 492.9553 | AlogP: 1.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 160.47 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.02 | CX Basic pKa: 1.21 | CX LogP: 2.07 | CX LogD: -2.13 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -1.49 |
| 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):
