ID: ALA1801164
Max Phase: Preclinical
Molecular Formula: C20H21ClN2O2S
Molecular Weight: 352.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](N[C@H]1CNS(=O)(=O)c2ccccc21)c1cccc2ccccc12.Cl
Standard InChI: InChI=1S/C20H20N2O2S.ClH/c1-14(16-11-6-8-15-7-2-3-9-17(15)16)22-19-13-21-25(23,24)20-12-5-4-10-18(19)20;/h2-12,14,19,21-22H,13H2,1H3;1H/t14-,19+;/m1./s1
Standard InChI Key: XQUSLTQYJQEROT-MQZJHDQISA-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: 352.46 | Molecular Weight (Monoisotopic): 352.1245 | AlogP: 3.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.97 | CX Basic pKa: 7.14 | CX LogP: 3.38 | CX LogD: 3.19 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.76 | Np Likeness Score: -0.70 |
| 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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