ID: ALA3422846
Chembl Id: CHEMBL3422846
PubChem CID: 118735931
Max Phase: Preclinical
Molecular Formula: C8H10NO6P
Molecular Weight: 247.14
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)C(Cc1ccc[n+]([O-])c1)P(=O)(O)O
Standard InChI: InChI=1S/C8H10NO6P/c10-8(11)7(16(13,14)15)4-6-2-1-3-9(12)5-6/h1-3,5,7H,4H2,(H,10,11)(H2,13,14,15)
Standard InChI Key: MPFCOMSKNXMAMH-UHFFFAOYSA-N
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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: 247.14 | Molecular Weight (Monoisotopic): 247.0246 | AlogP: -0.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 121.77 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.69 | CX Basic pKa: 0.94 | CX LogP: -2.41 | CX LogD: -7.74 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.37 | Np Likeness Score: -0.01 |
| 1. Zhou X, Born EJ, Allen C, Holstein SA, Wiemer DF.. (2015) N-Oxide derivatives of 3-(3-pyridyl)-2-phosphonopropanoic acids as potential inhibitors of Rab geranylgeranylation., 25 (11): [PMID:25935643] [10.1016/j.bmcl.2015.04.021] |
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