ID: ALA1905657

Max Phase: Preclinical

Molecular Formula: C9H18NO3PS2

Molecular Weight: 283.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOP(=O)(SC(C)CC)N1CCSC1=O

Standard InChI:  InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3

Standard InChI Key:  DUFVKSUJRWYZQP-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 283.36

Molecular Weight (Monoisotopic): 283.0466

AlogP: 3.83

#Rotatable Bonds: 6

Polar Surface Area: 46.61

Molecular Species:

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.69

Np Likeness Score: -0.35

References

1. PubChem BioAssay data set, 

2. Caboni P, Ntalli NG, Aissani N, Cavoski I, Angioni A..  (2012)  Nematicidal activity of (E,E)-2,4-decadienal and (E)-2-decenal from Ailanthus altissima against Meloidogyne javanica.,  60  (4): [PMID:22224661] [10.1021/jf2044586]

3. Caboni P, Sarais G, Aissani N, Tocco G, Sasanelli N, Liori B, Carta A, Angioni A..  (2012)  Nematicidal activity of 2-thiophenecarboxaldehyde and methylisothiocyanate from caper (Capparis spinosa) against Meloidogyne incognita.,  60  (30): [PMID:22769561] [10.1021/jf302075w]

4. Ntalli NG, Vargiu S, Menkissoglu-Spiroudi U, Caboni P..  (2010)  nematicidal carboxylic acids and aldehydes from Melia azedarach fruits.,  58  (21): [PMID:20925380] [10.1021/jf1025345]

5. Aoudia H, Ntalli N, Aissani N, Yahiaoui-Zaidi R, Caboni P..  (2012)  Nematotoxic phenolic compounds from Melia azedarach against Meloidogyne incognita.,  60  (47): [PMID:23136941] [10.1021/jf3038874]

6. Ntalli NG, Menkissoglu-Spiroudi U, Giannakou IO, Prophetou-Athanasiadou DA..  (2009)  Efficacy evaluation of a neem (Azadirachta indica A. Juss) formulation against root-knot nematodes Meloidogyne incognita,  28  (6): [10.1016/j.cropro.2009.01.011]

7. KOYANAGI T, OKADA H, IMAI O, TOKI T, HAGA T.  (1997)  Synthesis and Pesticidal Activities of N-Phosphinoyl Heterocycles,  22  (3): [10.1584/jpestics.22.187]

8. KOYANAGI T, OKADA H, IMAI O, TOKI T, HAGA T.  (1997)  Synthesis and Pesticidal Activities of N-Phosphinoyl Heterocycles,  22  (3): [10.1584/jpestics.22.187]

9. KOYANAGI T, OKADA H, IMAI O, TOKI T, HAGA T.  (1997)  Synthesis and Pesticidal Activities of N-Phosphinoyl Heterocycles,  22  (3): [10.1584/jpestics.22.187]

10. KOYANAGI T, OKADA H, IMAI O, TOKI T, HAGA T.  (1997)  Synthesis and Pesticidal Activities of N-Phosphinoyl Heterocycles,  22  (3): [10.1584/jpestics.22.187]

11. Caboni P, Aissani N, Cabras T, Falqui A, Marotta R, Liori B, Ntalli N, Sarais G, Sasanelli N, Tocco G..  (2013)  Potent nematicidal activity of phthalaldehyde, salicylaldehyde, and cinnamic aldehyde against Meloidogyne incognita.,  61  (8): [PMID:23379671] [10.1021/jf305164m]

12. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays