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SID87225567
ID: ALA1703189
Chembl Id: CHEMBL1703189
PubChem CID: 22416272
Max Phase: Preclinical
Molecular Formula: C13H8N2O3S
Molecular Weight: 272.29
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=c1c2cc([N+](=O)[O-])ccc2sn1-c1ccccc1
Standard InChI: InChI=1S/C13H8N2O3S/c16-13-11-8-10(15(17)18)6-7-12(11)19-14(13)9-4-2-1-3-5-9/h1-8H
Standard InChI Key: MKTFTTAOICEELK-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: 272.29 | Molecular Weight (Monoisotopic): 272.0256 | AlogP: 2.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 65.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.53 | Np Likeness Score: -1.41 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
