ID: ALA1801169
Max Phase: Preclinical
Molecular Formula: C26H25ClN2O2S
Molecular Weight: 428.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](NC[C@@H]1NS(=O)(=O)c2ccccc2-c2ccccc21)c1cccc2ccccc12.Cl
Standard InChI: InChI=1S/C26H24N2O2S.ClH/c1-18(20-15-8-10-19-9-2-3-11-21(19)20)27-17-25-23-13-5-4-12-22(23)24-14-6-7-16-26(24)31(29,30)28-25;/h2-16,18,25,27-28H,17H2,1H3;1H/t18-,25+;/m1./s1
Standard InChI Key: AFBPEOUXXJJWOO-YLCYABCHSA-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: 428.56 | Molecular Weight (Monoisotopic): 428.1558 | AlogP: 5.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.20 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.99 | CX Basic pKa: 8.68 | CX LogP: 4.81 | CX LogD: 3.71 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -0.74 |
| 1. Kiefer L, Gorojankina T, Dauban P, Faure H, Ruat M, Dodd RH.. (2010) Design and synthesis of cyclic sulfonamides and sulfamates as new calcium sensing receptor agonists., 20 (24): [PMID:21041081] [10.1016/j.bmcl.2010.10.006] |
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