ID: ALA2288143
Chembl Id: CHEMBL2288143
PubChem CID: 76320200
Max Phase: Preclinical
Molecular Formula: C13H26NO2PS
Molecular Weight: 291.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)=CCCC(C)CCOP1(=S)N[C@@H](C)CO1
Standard InChI: InChI=1S/C13H26NO2PS/c1-11(2)6-5-7-12(3)8-9-15-17(18)14-13(4)10-16-17/h6,12-13H,5,7-10H2,1-4H3,(H,14,18)/t12?,13-,17?/m0/s1
Standard InChI Key: CMOJXUWNTHHRRV-JZLYGMAVSA-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: 291.40 | Molecular Weight (Monoisotopic): 291.1422 | AlogP: 4.01 | #Rotatable Bonds: 7 |
| Polar Surface Area: 30.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.93 | CX Basic pKa: | CX LogP: 3.79 | CX LogD: 3.79 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.57 | Np Likeness Score: 1.34 |
| 1. TAIRA S, TAWATA S, KOBAMOTO N, TOYAMA S, YASUDA M. (1994) Synthesis and Fungicidal Activity of New 1, 3, 2-Oxazaphospholidine 2-Sulfides, 19 (4): [10.1584/jpestics.19.4_299] |
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