ID: ALA3139953
Chembl Id: CHEMBL3139953
PubChem CID: 71475841
Max Phase: Preclinical
Molecular Formula: C13H20NO5P
Molecular Weight: 301.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCCc1ccccc1)N(O)CCCP(=O)(O)O
Standard InChI: InChI=1S/C13H20NO5P/c15-13(14(16)10-5-11-20(17,18)19)9-4-8-12-6-2-1-3-7-12/h1-3,6-7,16H,4-5,8-11H2,(H2,17,18,19)
Standard InChI Key: ISSDHTGXAXJCLV-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 |
|---|
| Molecular Weight: 301.28 | Molecular Weight (Monoisotopic): 301.1079 | AlogP: 1.79 | #Rotatable Bonds: 8 |
| Polar Surface Area: 98.07 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.81 | CX Basic pKa: | CX LogP: 0.49 | CX LogD: -1.91 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.39 | Np Likeness Score: 0.28 |
| 1. Masini T, Hirsch AK.. (2014) Development of inhibitors of the 2C-methyl-D-erythritol 4-phosphate (MEP) pathway enzymes as potential anti-infective agents., 57 (23): [PMID:25210872] [10.1021/jm5010978] |
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