ID: ALA2037355
Chembl Id: CHEMBL2037355
PubChem CID: 25125116
Max Phase: Preclinical
Molecular Formula: C17H16N2O3S
Molecular Weight: 328.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(Cn2c(=O)sn(-c3ccc(C)cc3)c2=O)cc1
Standard InChI: InChI=1S/C17H16N2O3S/c1-12-3-7-14(8-4-12)19-16(20)18(17(21)23-19)11-13-5-9-15(22-2)10-6-13/h3-10H,11H2,1-2H3
Standard InChI Key: DQYLKVUNIFKTHY-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 328.39 | Molecular Weight (Monoisotopic): 328.0882 | AlogP: 2.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -0.81 |
| 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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