ID: ALA3329549
Chembl Id: CHEMBL3329549
Cas Number: 85106-55-4
PubChem CID: 650338
Max Phase: Preclinical
Molecular Formula: C15H10BrN5S
Molecular Weight: 372.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Brc1ccc(C2=Nn3c(nnc3-c3ccncc3)SC2)cc1
Standard InChI: InChI=1S/C15H10BrN5S/c16-12-3-1-10(2-4-12)13-9-22-15-19-18-14(21(15)20-13)11-5-7-17-8-6-11/h1-8H,9H2
Standard InChI Key: WKQRZGQWZCVHNJ-UHFFFAOYSA-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: Small molecule | 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: 372.25 | Molecular Weight (Monoisotopic): 370.9840 | AlogP: 3.46 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.96 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.42 | CX LogP: 2.49 | CX LogD: 2.49 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -1.85 |
| 1. Kamel MM, Megally Abdo NY.. (2014) Synthesis of novel 1,2,4-triazoles, triazolothiadiazines and triazolothiadiazoles as potential anticancer agents., 86 [PMID:25147148] [10.1016/j.ejmech.2014.08.047] |
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