ID: ALA4065360
Chembl Id: CHEMBL4065360
PubChem CID: 137632215
Max Phase: Preclinical
Molecular Formula: C12H10ClN5
Molecular Weight: 259.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(Nc2cc(Cl)cc(C#N)c2)nc(N)n1
Standard InChI: InChI=1S/C12H10ClN5/c1-7-2-11(18-12(15)16-7)17-10-4-8(6-14)3-9(13)5-10/h2-5H,1H3,(H3,15,16,17,18)
Standard InChI Key: DPQFFOAIRBZSIY-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: 259.70 | Molecular Weight (Monoisotopic): 259.0625 | AlogP: 2.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 87.62 | 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: 2.53 | CX LogD: 2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: -2.13 |
| 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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