ID: ALA2288298

Max Phase: Preclinical

Molecular Formula: C16H24NO3PS

Molecular Weight: 341.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCc1ccc(OP2(=S)N[C@@H]([C@@H](C)CC)CO2)c(OC)c1

Standard InChI:  InChI=1S/C16H24NO3PS/c1-5-7-13-8-9-15(16(10-13)18-4)20-21(22)17-14(11-19-21)12(3)6-2/h5,8-10,12,14H,1,6-7,11H2,2-4H3,(H,17,22)/t12-,14+,21?/m0/s1

Standard InChI Key:  DTZMETOTONTYJU-HIAPLFJMSA-N

Molecule Features

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

Properties

Molecular Weight: 341.41

Molecular Weight (Monoisotopic): 341.1215

AlogP: 4.06

#Rotatable Bonds: 7

Polar Surface Area: 39.72

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.72

CX Basic pKa:

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.60

Np Likeness Score: 0.55

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

Source(1):

• Scientific Literature