ID: ALA3329554
Chembl Id: CHEMBL3329554
PubChem CID: 118712455
Max Phase: Preclinical
Molecular Formula: C14H11BrN6S2
Molecular Weight: 407.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: S=C(Nc1ccc(Br)cc1)Nn1c(S)nnc1-c1ccncc1
Standard InChI: InChI=1S/C14H11BrN6S2/c15-10-1-3-11(4-2-10)17-13(22)20-21-12(18-19-14(21)23)9-5-7-16-8-6-9/h1-8H,(H,19,23)(H2,17,20,22)
Standard InChI Key: ZTOCEZUUTWYZSH-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: 407.32 | Molecular Weight (Monoisotopic): 405.9670 | AlogP: 3.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.37 | CX Basic pKa: 3.58 | CX LogP: 2.79 | CX LogD: 2.49 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.46 | Np Likeness Score: -2.18 |
| 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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