ID: ALA2287553
Chembl Id: CHEMBL2287553
PubChem CID: 76334639
Max Phase: Preclinical
Molecular Formula: C9H14NO4P
Molecular Weight: 231.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](Cc1ccccc1)[C@H](O)P(=O)(O)O
Standard InChI: InChI=1S/C9H14NO4P/c10-8(9(11)15(12,13)14)6-7-4-2-1-3-5-7/h1-5,8-9,11H,6,10H2,(H2,12,13,14)/t8-,9+/m0/s1
Standard InChI Key: IPVUODADXZPVCG-DTWKUNHWSA-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: 231.19 | Molecular Weight (Monoisotopic): 231.0660 | AlogP: 0.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.78 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.00 | CX Basic pKa: 9.74 | CX LogP: -1.40 | CX LogD: -1.60 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.55 | Np Likeness Score: 0.30 |
| 1. Zygmunt J, Gancarz R, Lejczak B, Wieczorek P, Kafarski P. (1996) Stereoselective synthesis of 2-amino-1-hydroxy-3-phenylpropylphosphonic acid, 6 (24): [10.1016/S0960-894X(96)00545-8] |
Source(1):
