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ID: ALA2288296
Max Phase: Preclinical
Molecular Formula: C16H26NO2PS
Molecular Weight: 327.43
Molecule Type: Small molecule
Associated Items:
ID: ALA2288296
Max Phase: Preclinical
Molecular Formula: C16H26NO2PS
Molecular Weight: 327.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H]1COP(=S)(Oc2ccc(C)cc2C(C)C)N1
Standard InChI: InChI=1S/C16H26NO2PS/c1-6-13(5)15-10-18-20(21,17-15)19-16-8-7-12(4)9-14(16)11(2)3/h7-9,11,13,15H,6,10H2,1-5H3,(H,17,21)/t13-,15+,20?/m0/s1
Standard InChI Key: PVTUGROUAWPLES-VOXKTVDUSA-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: 327.43 | Molecular Weight (Monoisotopic): 327.1422 | AlogP: 4.76 | #Rotatable Bonds: 5 |
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: 9.84 | CX Basic pKa: | CX LogP: 5.27 | CX LogD: 5.27 |
Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: 0.09 |
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] |
Source(1):