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ID: ALA3212523
Max Phase: Preclinical
Molecular Formula: C14H15N3O3S
Molecular Weight: 305.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N/N=C(/C)c2ccncc2)cc1
Standard InChI: InChI=1S/C14H15N3O3S/c1-11(12-7-9-15-10-8-12)16-17-21(18,19)14-5-3-13(20-2)4-6-14/h3-10,17H,1-2H3/b16-11-
Standard InChI Key: CAZXJOCVPHECCB-WJDWOHSUSA-N
Associated Targets(Human)
Associated Targets(non-human)
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: 305.36 | Molecular Weight (Monoisotopic): 305.0834 | AlogP: 1.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.65 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.87 | CX Basic pKa: 4.14 | CX LogP: 1.19 | CX LogD: 1.19 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: -1.41 |
References
| 1. PubChem BioAssay data set, |
