ID: ALA2251822
Max Phase: Preclinical
Molecular Formula: C8H13NO7P2
Molecular Weight: 297.14
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)OP(=O)(O)OCCCc1cccnc1
Standard InChI: InChI=1S/C8H13NO7P2/c10-17(11,12)16-18(13,14)15-6-2-4-8-3-1-5-9-7-8/h1,3,5,7H,2,4,6H2,(H,13,14)(H2,10,11,12)
Standard InChI Key: LJAGTTOZXGTTTF-UHFFFAOYSA-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: 297.14 | Molecular Weight (Monoisotopic): 297.0167 | AlogP: 1.24 | #Rotatable Bonds: 7 |
| Polar Surface Area: 126.18 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.78 | CX Basic pKa: 4.94 | CX LogP: -1.20 | CX LogD: -4.86 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.51 | Np Likeness Score: 0.49 |
| 1. Wang K, Wang W, No JH, Zhang Y, Zhang Y, Oldfield E.. (2010) Inhibition of the Fe(4)S(4)-cluster-containing protein IspH (LytB): electron paramagnetic resonance, metallacycles, and mechanisms., 132 (19): [PMID:20426416] [10.1021/ja909664j] |
Source(1):
