ID: ALA2037361
Chembl Id: CHEMBL2037361
PubChem CID: 70690208
Max Phase: Preclinical
Molecular Formula: C7H12N2O2S
Molecular Weight: 188.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1c(=O)sn(C(C)(C)C)c1=O
Standard InChI: InChI=1S/C7H12N2O2S/c1-7(2,3)9-5(10)8(4)6(11)12-9/h1-4H3
Standard InChI Key: WLDZWLWKJWILBS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 188.25 | Molecular Weight (Monoisotopic): 188.0619 | AlogP: 0.36 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 44.00 | Molecular Species: ┄ | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.41 | CX LogD: 1.41 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.59 | Np Likeness Score: -0.64 |
| 1. Turner EM, Blazer LL, Neubig RR, Husbands SM.. (2012) Small Molecule Inhibitors of Regulator of G Protein Signalling (RGS) Proteins., 3 (2): [PMID:22368763] [10.1021/ml200263y] |
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