ID: ALA3220834
Chembl Id: CHEMBL3220834
PubChem CID: 90667377
Max Phase: Preclinical
Molecular Formula: C15H27N3O13P2
Molecular Weight: 519.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@](O)(CO)[C@H](O)COP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C15H27N3O13P2/c1-15(24,6-19)9(20)5-30-33(27,28)7-32(25,26)29-4-8-11(21)12(22)13(31-8)18-3-2-10(16)17-14(18)23/h2-3,8-9,11-13,19-22,24H,4-7H2,1H3,(H,25,26)(H,27,28)(H2,16,17,23)/t8-,9-,11-,12-,13-,15+/m1/s1
Standard InChI Key: RPYGMONVJKFNGN-FHNLJXIHSA-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: 519.34 | Molecular Weight (Monoisotopic): 519.1019 | AlogP: -3.09 | #Rotatable Bonds: 11 |
| Polar Surface Area: 264.35 | Molecular Species: ACID | HBA: 14 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.92 | CX Basic pKa: ┄ | CX LogP: -4.85 | CX LogD: -9.47 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.13 | Np Likeness Score: 1.47 |
| 1. Bitok JK, Meyers CF.. (2013) Synthesis and evaluation of stable substrate analogs as potential modulators of cyclodiphosphate synthase IspF., 4 (1): [PMID:23509611] [10.1039/c2md20175e] |
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