ID: ALA526013
Chembl Id: CHEMBL526013
PubChem CID: 44531062
Max Phase: Preclinical
Molecular Formula: C15H14BrN5
Molecular Weight: 344.22
Molecule Type: Small molecule
Associated Items:
Synonyms from Alternative Forms(1): TCMDC-137244
Canonical SMILES: Cc1c(Cc2ccccc2Br)cnc2nc(N)nc(N)c12
Standard InChI: InChI=1S/C15H14BrN5/c1-8-10(6-9-4-2-3-5-11(9)16)7-19-14-12(8)13(17)20-15(18)21-14/h2-5,7H,6H2,1H3,(H4,17,18,19,20,21)
Standard InChI Key: JXVZMZJKAKAPFB-UHFFFAOYSA-N
Alternative Forms:
| 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: 344.22 | Molecular Weight (Monoisotopic): 343.0433 | AlogP: 2.85 | #Rotatable Bonds: 2 |
| Polar Surface Area: 90.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.66 | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.75 | Np Likeness Score: -0.48 |
| 1. Yang X, Wedajo W, Yamada Y, Dahlroth SL, Neo JJ, Dick T, Chui WK.. (2018) 1,3,5-triazaspiro[5.5]undeca-2,4-dienes as selective Mycobacterium tuberculosis dihydrofolate reductase inhibitors with potent whole cell activity., 144 [PMID:29274493] [10.1016/j.ejmech.2017.12.017] |
Source(1):
