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ID: ALA2288314
Max Phase: Preclinical
Molecular Formula: C20H23N3O3S
Molecular Weight: 385.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC2=NN(C(=O)COc3cccc(C)c3)C(C)(C)S2)cc1
Standard InChI: InChI=1S/C20H23N3O3S/c1-14-6-5-7-17(12-14)26-13-18(24)23-20(2,3)27-19(22-23)21-15-8-10-16(25-4)11-9-15/h5-12H,13H2,1-4H3,(H,21,22)
Standard InChI Key: GYRJWHPTPQSWHR-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: 385.49 | Molecular Weight (Monoisotopic): 385.1460 | AlogP: 4.08 | #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: 13.62 | CX Basic pKa: | CX LogP: 4.21 | CX LogD: 4.21 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.84 | Np Likeness Score: -1.19 |
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] |
