| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3688193
Max Phase: Preclinical
Molecular Formula: C20H15ClFN5O3S
Molecular Weight: 459.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cnc(N2CCC2)c(Cl)c1
Standard InChI: InChI=1S/C20H15ClFN5O3S/c21-17-9-15(12-25-20(17)27-6-1-7-27)30-18-4-3-16(8-13(18)10-23)31(28,29)26-19-5-2-14(22)11-24-19/h2-5,8-9,11-12H,1,6-7H2,(H,24,26)
Standard InChI Key: FSLONWVRMTTYPU-UHFFFAOYSA-N
Associated Targets(Human)
Solute carrier family 22 member 12 799 Activities
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: 459.89 | Molecular Weight (Monoisotopic): 459.0568 | AlogP: 3.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 108.21 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.17 | CX Basic pKa: 3.87 | CX LogP: 3.31 | CX LogD: 2.96 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.59 | Np Likeness Score: -2.14 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):