ID: ALA4069599
Chembl Id: CHEMBL4069599
PubChem CID: 137638734
Max Phase: Preclinical
Molecular Formula: C14H15BrN4O
Molecular Weight: 335.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCOc1cc(Br)cc(Nc2cc(C)nc(N)n2)c1
Standard InChI: InChI=1S/C14H15BrN4O/c1-3-4-20-12-7-10(15)6-11(8-12)18-13-5-9(2)17-14(16)19-13/h3,5-8H,1,4H2,2H3,(H3,16,17,18,19)
Standard InChI Key: VNDBMTBTEQOVJV-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 335.21 | Molecular Weight (Monoisotopic): 334.0429 | AlogP: 3.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.29 | CX LogP: 3.41 | CX LogD: 3.16 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.82 | Np Likeness Score: -1.43 |
| 1. Volkov OA, Brockway AJ, Wring SA, Peel M, Chen Z, Phillips MA, De Brabander JK.. (2018) Species-Selective Pyrimidineamine Inhibitors of Trypanosoma brucei S-Adenosylmethionine Decarboxylase., 61 (3): [PMID:29271204] [10.1021/acs.jmedchem.7b01654] |
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