ID: ALA2251819
Max Phase: Preclinical
Molecular Formula: C6H9NO7P2
Molecular Weight: 269.09
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)OP(=O)(O)OCc1ccccn1
Standard InChI: InChI=1S/C6H9NO7P2/c8-15(9,10)14-16(11,12)13-5-6-3-1-2-4-7-6/h1-4H,5H2,(H,11,12)(H2,8,9,10)
Standard InChI Key: OARUJIDCMHXHER-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: 269.09 | Molecular Weight (Monoisotopic): 268.9854 | AlogP: 0.81 | #Rotatable Bonds: 5 |
| 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: 1.74 | CX Basic pKa: 3.89 | CX LogP: -2.19 | CX LogD: -5.51 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.67 | Np Likeness Score: -0.12 |
| 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):
