ID: ALA5270077
Chembl Id: CHEMBL5270077
Max Phase: Preclinical
Molecular Formula: C17H10ClN5O2S
Molecular Weight: 383.82
Associated Items:
Canonical SMILES: O=[N+]([O-])c1ccc(-c2csc3nc(/N=C/c4ccc(Cl)cc4)nn23)cc1
Standard InChI: InChI=1S/C17H10ClN5O2S/c18-13-5-1-11(2-6-13)9-19-16-20-17-22(21-16)15(10-26-17)12-3-7-14(8-4-12)23(24)25/h1-10H/b19-9+
Standard InChI Key: DDTBIFUMOMFCHH-DJKKODMXSA-N
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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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 383.82 | Molecular Weight (Monoisotopic): 383.0244 | AlogP: 4.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.69 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.86 | CX LogD: 5.86 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.29 | Np Likeness Score: -1.91 |
| 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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