| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3753839
Max Phase: Preclinical
Molecular Formula: C18H20N2O3S
Molecular Weight: 344.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S1(=O)CCCN1CC(O)Cn1c2ccccc2c2ccccc21
Standard InChI: InChI=1S/C18H20N2O3S/c21-14(12-19-10-5-11-24(19,22)23)13-20-17-8-3-1-6-15(17)16-7-2-4-9-18(16)20/h1-4,6-9,14,21H,5,10-13H2
Standard InChI Key: KBUAONWROSSDRE-UHFFFAOYSA-N
Associated Targets(Human)
KCNH2 Tclin HERG (29587 Activities)
PER2 Tchem Period circadian protein homolog 2 (80 Activities)
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CRY1 Tchem Cryptochrome-1 (9 Activities)
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CRY2 Tbio Cry1/Cry2 (247 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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Salmonella typhimurium (15756 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 344.44 | Molecular Weight (Monoisotopic): 344.1195 | AlogP: 2.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.47 | CX LogD: 1.47 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -0.94 |
References
| 1. Humphries PS, Bersot R, Kincaid J, Mabery E, McCluskie K, Park T, Renner T, Riegler E, Steinfeld T, Turtle ED, Wei ZL, Willis E.. (2016) Carbazole-containing sulfonamides and sulfamides: Discovery of cryptochrome modulators as antidiabetic agents., 26 (3): [PMID:26778255] [10.1016/j.bmcl.2015.12.102] |
| 2. (2016) Carbazole-containing sulfonamides as cryptochrome modulators, |
Source
Source(2):