ID: ALA5270610
Chembl Id: CHEMBL5270610
Max Phase: Preclinical
Molecular Formula: C18H9BrN4O2S
Molecular Weight: 425.27
Associated Items:
Canonical SMILES: O=C1c2ccccc2C(=O)N1c1nc2scc(-c3ccc(Br)cc3)n2n1
Standard InChI: InChI=1S/C18H9BrN4O2S/c19-11-7-5-10(6-8-11)14-9-26-18-20-17(21-23(14)18)22-15(24)12-3-1-2-4-13(12)16(22)25/h1-9H
Standard InChI Key: OTUIXLCYKRYAEN-UHFFFAOYSA-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 |
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| Molecular Weight: 425.27 | Molecular Weight (Monoisotopic): 423.9630 | AlogP: 4.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.57 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.82 | CX LogD: 4.82 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.46 | Np Likeness Score: -1.39 |
| 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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