ID: ALA1735874
Chembl Id: CHEMBL1735874
PubChem CID: 22416279
Max Phase: Preclinical
Molecular Formula: C14H11NO2S
Molecular Weight: 257.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2sn(-c3ccccc3)c(=O)c2c1
Standard InChI: InChI=1S/C14H11NO2S/c1-17-11-7-8-13-12(9-11)14(16)15(18-13)10-5-3-2-4-6-10/h2-9H,1H3
Standard InChI Key: OXGKBPGOSSWGJM-UHFFFAOYSA-N
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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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 257.31 | Molecular Weight (Monoisotopic): 257.0510 | AlogP: 3.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 31.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.71 | Np Likeness Score: -0.84 |
| 1. PubChem BioAssay data set, |
Source(1):
