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ID: ALA2288300
Max Phase: Preclinical
Molecular Formula: C19H20ClN3O3S
Molecular Weight: 405.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC2=NN(C(=O)COc3ccccc3Cl)C(C)(C)S2)cc1
Standard InChI: InChI=1S/C19H20ClN3O3S/c1-19(2)23(17(24)12-26-16-7-5-4-6-15(16)20)22-18(27-19)21-13-8-10-14(25-3)11-9-13/h4-11H,12H2,1-3H3,(H,21,22)
Standard InChI Key: PUFWESIDMLJZRG-UHFFFAOYSA-N
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 405.91 | Molecular Weight (Monoisotopic): 405.0914 | AlogP: 4.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.16 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.61 | CX Basic pKa: | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.80 | Np Likeness Score: -1.27 |
References
| 1. KHAN MH, BANO Q, GIRI S, NIZAMUDDIN. (1994) Biological Activity of Some 2-Arylamino-4-aryloxyacetyl-2-1, 3, 4-thiadiazolidine Derivatives, 19 (4): [10.1584/jpestics.19.4_305] |
