ID: ALA4293543
Max Phase: Preclinical
Molecular Formula: C21H21FN2O4S
Molecular Weight: 416.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccc(F)cc21
Standard InChI: InChI=1S/C21H21FN2O4S/c1-29(26,27)23(14-17-5-4-10-28-17)12-16(25)13-24-20-7-3-2-6-18(20)19-9-8-15(22)11-21(19)24/h2-11,16,25H,12-14H2,1H3
Standard InChI Key: BPXYZDDEDSSAJT-UHFFFAOYSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 416.47 | Molecular Weight (Monoisotopic): 416.1206 | AlogP: 3.35 | #Rotatable Bonds: 7 |
| 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: 2.35 | CX LogD: 2.35 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -1.46 |
| 1. (2016) Carbazole-containing sulfonamides as cryptochrome modulators, |
Source(1):
