ID: ALA1160720
Chembl Id: CHEMBL1160720
PubChem CID: 443398
Max Phase: Preclinical
Molecular Formula: C12H20N2O4S
Molecular Weight: 288.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
Standard InChI: InChI=1S/C12H20N2O4S/c1-8(2)13-7-12(16)9-4-5-11(15)10(6-9)14-19(3,17)18/h4-6,8,12-16H,7H2,1-3H3/t12-/m0/s1
Standard InChI Key: HHRNQOGXBRYCHF-LBPRGKRZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 288.37 | Molecular Weight (Monoisotopic): 288.1144 | AlogP: 0.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.66 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.86 | CX Basic pKa: 9.67 | CX LogP: -0.92 | CX LogD: -1.20 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.58 | Np Likeness Score: -0.63 |
| 1. Linschoten MR, Bultsma T, IJzerman AP, Timmerman H.. (1986) Mapping the turkey erythrocyte beta receptor: a distance geometry approach., 29 (2): [PMID:3005570] [10.1021/jm00152a017] |
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