ID: ALA1613004
Chembl Id: CHEMBL1613004
PubChem CID: 877570
Max Phase: Preclinical
Molecular Formula: C11H10N2O2S
Molecular Weight: 234.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc(-c2cn3c(n2)SCC3)cc1O
Standard InChI: InChI=1S/C11H10N2O2S/c14-9-2-1-7(5-10(9)15)8-6-13-3-4-16-11(13)12-8/h1-2,5-6,14-15H,3-4H2
Standard InChI Key: PYPBLOIYODUALV-UHFFFAOYSA-N
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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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| Molecular Weight: 234.28 | Molecular Weight (Monoisotopic): 234.0463 | AlogP: 2.07 | #Rotatable Bonds: 1 |
| Polar Surface Area: 58.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.87 | CX Basic pKa: 3.95 | CX LogP: 2.39 | CX LogD: 2.37 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.74 | Np Likeness Score: -0.83 |
| 1. PubChem BioAssay data set, |
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