ID: ALA261919
Chembl Id: CHEMBL261919
Cas Number: 56-38-2
PubChem CID: 991
Product Number: P114196
Max Phase: Preclinical
Molecular Formula: C10H14NO5PS
Molecular Weight: 291.27
Molecule Type: Small molecule
Associated Items:
Synonyms: Show More⌵
Canonical SMILES: CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
Standard InChI Key: LCCNCVORNKJIRZ-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: 291.27 | Molecular Weight (Monoisotopic): 291.0330 | AlogP: 3.27 | #Rotatable Bonds: 7 |
| Polar Surface Area: 70.83 | Molecular Species: | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.44 | Np Likeness Score: -0.55 |
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