ID: ALA1651432
Chembl Id: CHEMBL1651432
PubChem CID: 53319144
Max Phase: Preclinical
Molecular Formula: C17H17ClN2O3S2
Molecular Weight: 396.92
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)S(=O)(=O)c1ccc2c(c1)N(C(=O)CCCl)c1ccccc1S2
Standard InChI: InChI=1S/C17H17ClN2O3S2/c1-19(2)25(22,23)12-7-8-16-14(11-12)20(17(21)9-10-18)13-5-3-4-6-15(13)24-16/h3-8,11H,9-10H2,1-2H3
Standard InChI Key: YCTDZCUZBPDPRV-UHFFFAOYSA-N
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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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 396.92 | Molecular Weight (Monoisotopic): 396.0369 | AlogP: 3.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.78 | CX LogD: 2.78 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -1.74 |
| 1. Sarmiento GP, Vitale RG, Afeltra J, Moltrasio GY, Moglioni AG.. (2011) Synthesis and antifungal activity of some substituted phenothiazines and related compounds., 46 (1): [PMID:21093111] [10.1016/j.ejmech.2010.10.019] |
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