ID: ALA610939
Chembl Id: CHEMBL610939
PubChem CID: 46875363
Max Phase: Preclinical
Molecular Formula: C15H26N5O13P3S
Molecular Weight: 609.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)CSc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C15H26N5O13P3S/c1-15(2,3)5-37-14-19-8-11(16)17-6-18-12(8)20(14)13-10(22)9(21)7(31-13)4-30-35(26,27)33-36(28,29)32-34(23,24)25/h6-7,9-10,13,21-22H,4-5H2,1-3H3,(H,26,27)(H,28,29)(H2,16,17,18)(H2,23,24,25)/t7-,9-,10-,13?/m1/s1
Standard InChI Key: BRTIBYXSCNUYAI-RJNFYWFKSA-N
| 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: 609.38 | Molecular Weight (Monoisotopic): 609.0461 | AlogP: 0.51 | #Rotatable Bonds: 10 |
| Polar Surface Area: 279.13 | Molecular Species: ACID | HBA: 15 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.90 | CX Basic pKa: 4.62 | CX LogP: -2.49 | CX LogD: -7.64 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.14 | Np Likeness Score: 0.62 |
| 1. Gendron FP, Halbfinger E, Fischer B, Duval M, D'Orléans-Juste P, Beaudoin AR.. (2000) Novel inhibitors of nucleoside triphosphate diphosphohydrolases: chemical synthesis and biochemical and pharmacological characterizations., 43 (11): [PMID:10841802] [10.1021/jm000020b] |
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