ID: ALA3220833
Chembl Id: CHEMBL3220833
PubChem CID: 90667376
Max Phase: Preclinical
Molecular Formula: C15H28N3O16P3
Molecular Weight: 599.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@](CO)(OP(=O)(O)O)[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/C15H28N3O16P3/c1-15(6-19,34-37(28,29)30)9(20)5-32-36(26,27)7-35(24,25)31-4-8-11(21)12(22)13(33-8)18-3-2-10(16)17-14(18)23/h2-3,8-9,11-13,19-22H,4-7H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)(H2,28,29,30)/t8-,9-,11-,12-,13-,15+/m1/s1
Standard InChI Key: IMFTZBMHDBFQNQ-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: 599.32 | Molecular Weight (Monoisotopic): 599.0682 | AlogP: -2.97 | #Rotatable Bonds: 13 |
| Polar Surface Area: 310.88 | Molecular Species: ACID | HBA: 15 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.72 | CX Basic pKa: ┄ | CX LogP: -5.01 | CX LogD: -13.13 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.10 | Np Likeness Score: 1.20 |
| 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] |
| 2. Masini T, Hirsch AK.. (2014) Development of inhibitors of the 2C-methyl-D-erythritol 4-phosphate (MEP) pathway enzymes as potential anti-infective agents., 57 (23): [PMID:25210872] [10.1021/jm5010978] |
Source(1):
