ID: ALA265450
Chembl Id: CHEMBL265450
Cas Number: 27590-04-1
PubChem CID: 122874
Max Phase: Preclinical
Molecular Formula: H5NO6P2
Molecular Weight: 176.99
Molecule Type: Small molecule
Associated Items:
Synonyms: Imidobisphosphate | Imidodiphosphate | Imidodiphosphoric acid|Imidodiphosphate|(phosphonoamino)phosphonic acid|imidobisphosphate|27590-04-1|Imidodiphosphonate|Imidodiphosphonic acid|2PN|iminodiphosphonic acid|CHEMBL265450|DTXSID00181989|EINECS 247-423-9|BDBM50478336|FT-0695048|Q27453169
Canonical SMILES: O=P(O)(O)NP(=O)(O)O
Standard InChI: InChI=1S/H5NO6P2/c2-8(3,4)1-9(5,6)7/h(H5,1,2,3,4,5,6,7)
Standard InChI Key: GNGSOPFGGKKDQP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 176.99 | Molecular Weight (Monoisotopic): 176.9592 | AlogP: -1.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 127.09 | Molecular Species: ACID | HBA: 2 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.13 | CX Basic pKa: ┄ | CX LogP: -2.17 | CX LogD: -8.47 |
| Aromatic Rings: ┄ | Heavy Atoms: 9 | QED Weighted: 0.33 | Np Likeness Score: 0.46 |
| 1. Gamcsik MP, Ludeman SM, Shulman-Roskes EM, McLennan IJ, Colvin ME, Colvin OM.. (1993) Protonation of phosphoramide mustard and other phosphoramides., 36 (23): [PMID:8246232] [10.1021/jm00075a019] |
| 2. Lujan SA, Guogas LM, Ragonese H, Matson SW, Redinbo MR.. (2007) Disrupting antibiotic resistance propagation by inhibiting the conjugative DNA relaxase., 104 (30): [PMID:17630285] [10.1073/pnas.0702760104] |
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