ID: ALA4099263
Chembl Id: CHEMBL4099263
PubChem CID: 137659048
Max Phase: Preclinical
Molecular Formula: C13H16N4O4S2
Molecular Weight: 356.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(Nc2cc(S(C)(=O)=O)cc(S(C)(=O)=O)c2)nc(N)n1
Standard InChI: InChI=1S/C13H16N4O4S2/c1-8-4-12(17-13(14)15-8)16-9-5-10(22(2,18)19)7-11(6-9)23(3,20)21/h4-7H,1-3H3,(H3,14,15,16,17)
Standard InChI Key: JRILLPOSORPDOH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 356.43 | Molecular Weight (Monoisotopic): 356.0613 | AlogP: 0.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 132.11 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.29 | CX LogP: -0.25 | CX LogD: -0.50 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.83 | Np Likeness Score: -1.49 |
| 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] |
Source(1):
