| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3753702
Max Phase: Preclinical
Molecular Formula: C23H26N2O4S
Molecular Weight: 426.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
Standard InChI: InChI=1S/C23H26N2O4S/c1-2-14-30(27,28)24(17-19-8-7-13-29-19)15-18(26)16-25-22-11-5-3-9-20(22)21-10-4-6-12-23(21)25/h3-13,18,26H,2,14-17H2,1H3
Standard InChI Key: UZGSDNBZEHWGQT-UHFFFAOYSA-N
Associated Targets(Human)
PER2 Tchem Period circadian protein homolog 2 (80 Activities)
CRY2 Tbio Cry1/Cry2 (247 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: 426.54 | Molecular Weight (Monoisotopic): 426.1613 | AlogP: 3.99 | #Rotatable Bonds: 9 |
| Polar Surface Area: 75.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: -1.18 |
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):