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ID: ALA2288305
Max Phase: Preclinical
Molecular Formula: C18H17Cl2N3O2S
Molecular Weight: 410.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)SC(Nc2ccc(Cl)cc2)=NN1C(=O)COc1ccccc1Cl
Standard InChI: InChI=1S/C18H17Cl2N3O2S/c1-18(2)23(16(24)11-25-15-6-4-3-5-14(15)20)22-17(26-18)21-13-9-7-12(19)8-10-13/h3-10H,11H2,1-2H3,(H,21,22)
Standard InChI Key: RRBWOYVAGZLRKP-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: 410.33 | Molecular Weight (Monoisotopic): 409.0419 | AlogP: 5.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.93 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.61 | CX Basic pKa: | CX LogP: 5.06 | CX LogD: 5.06 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.77 | Np Likeness Score: -1.43 |
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] |
