ID: ALA5281021
Chembl Id: CHEMBL5281021
Max Phase: Preclinical
Molecular Formula: C18H12Cl2N4OS
Molecular Weight: 403.29
Associated Items:
Canonical SMILES: COc1ccc(-c2csc3nc(/N=C/c4ccc(Cl)cc4Cl)nn23)cc1
Standard InChI: InChI=1S/C18H12Cl2N4OS/c1-25-14-6-3-11(4-7-14)16-10-26-18-22-17(23-24(16)18)21-9-12-2-5-13(19)8-15(12)20/h2-10H,1H3/b21-9+
Standard InChI Key: KNGIPTAOUXOLGA-ZVBGSRNCSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 403.29 | Molecular Weight (Monoisotopic): 402.0109 | AlogP: 5.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.78 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.37 | CX LogD: 6.37 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.42 | Np Likeness Score: -1.68 |
| 1. Venkatesham P, Ranjan N, Mudiraj A, Kuchana V, Chedupaka R, Manga V, Babu PP, Vedula RR.. (2023) New class of fused [3,2-b][1,2,4]triazolothiazoles for targeting glioma in vitro., 80 [PMID:36494051] [10.1016/j.bmcl.2022.129103] |
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