ID: ALA4073970
Chembl Id: CHEMBL4073970
PubChem CID: 47439723
Max Phase: Preclinical
Molecular Formula: C13H14Cl2N4
Molecular Weight: 297.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(NCCc2cc(Cl)cc(Cl)c2)nc(N)n1
Standard InChI: InChI=1S/C13H14Cl2N4/c1-8-4-12(19-13(16)18-8)17-3-2-9-5-10(14)7-11(15)6-9/h4-7H,2-3H2,1H3,(H3,16,17,18,19)
Standard InChI Key: DRUHSORIVWCDQI-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 |
|---|
| Molecular Weight: 297.19 | Molecular Weight (Monoisotopic): 296.0596 | AlogP: 3.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.83 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.15 | CX LogP: 3.32 | CX LogD: 2.52 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.91 | Np Likeness Score: -1.45 |
| 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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