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SID17406892
ID: ALA1423986
Chembl Id: CHEMBL1423986
PubChem CID: 901282
Max Phase: Preclinical
Molecular Formula: C11H11N3O2S
Molecular Weight: 249.29
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cccc(Sc2c([N+](=O)[O-])ncn2C)c1
Standard InChI: InChI=1S/C11H11N3O2S/c1-8-4-3-5-9(6-8)17-11-10(14(15)16)12-7-13(11)2/h3-7H,1-2H3
Standard InChI Key: DCEBBNPGMFEIRF-UHFFFAOYSA-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 |
|---|
Calculated Properties
| Molecular Weight: 249.29 | Molecular Weight (Monoisotopic): 249.0572 | AlogP: 2.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.96 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.63 | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.62 | Np Likeness Score: -1.66 |
References
| 1. PubChem BioAssay data set, |
