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ID: ALA3214003
Max Phase: Preclinical
Molecular Formula: C15H17N3O3S
Molecular Weight: 319.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1/c(=N/C(=O)C2CCCCC2)sc2cc([N+](=O)[O-])ccc21
Standard InChI: InChI=1S/C15H17N3O3S/c1-17-12-8-7-11(18(20)21)9-13(12)22-15(17)16-14(19)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3/b16-15-
Standard InChI Key: BPWSYVDLQPACAI-NXVVXOECSA-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: 319.39 | Molecular Weight (Monoisotopic): 319.0991 | AlogP: 3.16 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.50 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.63 | Np Likeness Score: -2.20 |
References
| 1. PubChem BioAssay data set, |
