ID: ALA2288296

Max Phase: Preclinical

Molecular Formula: C16H26NO2PS

Molecular Weight: 327.43

Molecule Type: Small molecule

Associated Items:

Representations

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

Associated Targets(non-human)

Corticium 78 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Pythium 470 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 327.43Molecular Weight (Monoisotopic): 327.1422AlogP: 4.76#Rotatable Bonds: 5
Polar Surface Area: 30.49Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.84CX Basic pKa: CX LogP: 5.27CX LogD: 5.27
Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.79Np Likeness Score: 0.09

References

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