ID: ALA607720
Chembl Id: CHEMBL607720
PubChem CID: 46875384
Max Phase: Preclinical
Molecular Formula: C16H28N5O13P3S
Molecular Weight: 623.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCSc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C16H28N5O13P3S/c1-2-3-4-5-6-38-16-20-10-13(17)18-8-19-14(10)21(16)15-12(23)11(22)9(32-15)7-31-36(27,28)34-37(29,30)33-35(24,25)26/h8-9,11-12,15,22-23H,2-7H2,1H3,(H,27,28)(H,29,30)(H2,17,18,19)(H2,24,25,26)/t9-,11-,12-,15?/m1/s1
Standard InChI Key: MRACZEPPHYGLJZ-FJFSNTMWSA-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: 623.41 | Molecular Weight (Monoisotopic): 623.0617 | AlogP: 1.04 | #Rotatable Bonds: 14 |
| 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: -1.90 | CX LogD: -7.05 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.09 | Np Likeness Score: 0.56 |
| 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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