ID: ALA4099212
Chembl Id: CHEMBL4099212
PubChem CID: 56921955
Max Phase: Preclinical
Molecular Formula: C12H14N4S
Molecular Weight: 246.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1cccc(Nc2cc(C)nc(N)n2)c1
Standard InChI: InChI=1S/C12H14N4S/c1-8-6-11(16-12(13)14-8)15-9-4-3-5-10(7-9)17-2/h3-7H,1-2H3,(H3,13,14,15,16)
Standard InChI Key: QENQHQGTAMMPDL-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: 246.34 | Molecular Weight (Monoisotopic): 246.0939 | AlogP: 2.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.30 | CX LogP: 2.69 | CX LogD: 2.44 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.82 | Np Likeness Score: -1.94 |
| 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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