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ID: ALA3209573
Max Phase: Preclinical
Molecular Formula: C16H15Cl2N3O4S3
Molecular Weight: 480.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOCCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21
Standard InChI: InChI=1S/C16H15Cl2N3O4S3/c1-2-25-6-5-21-11-4-3-9(28(19,23)24)7-12(11)26-16(21)20-15(22)10-8-13(17)27-14(10)18/h3-4,7-8H,2,5-6H2,1H3,(H2,19,23,24)/b20-16-
Standard InChI Key: RWTJBAJUMGQDBV-SILNSSARSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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Neuropeptide S receptor 15785 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 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: 480.42 | Molecular Weight (Monoisotopic): 478.9602 | AlogP: 3.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.75 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.17 | CX Basic pKa: | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -2.73 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):