ID: ALA4095899
Chembl Id: CHEMBL4095899
PubChem CID: 112724318
Max Phase: Preclinical
Molecular Formula: C13H16N4O2
Molecular Weight: 260.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(Nc2cc(C)nc(N)n2)cc(OC)c1
Standard InChI: InChI=1S/C13H16N4O2/c1-8-4-12(17-13(14)15-8)16-9-5-10(18-2)7-11(6-9)19-3/h4-7H,1-3H3,(H3,14,15,16,17)
Standard InChI Key: BFAIHKMCPWOCAB-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: 260.30 | Molecular Weight (Monoisotopic): 260.1273 | AlogP: 2.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.29 | CX LogP: 1.75 | CX LogD: 1.50 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -1.18 |
| 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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