ID: ALA105809

Max Phase: Preclinical

Molecular Formula: C15H21NO4

Molecular Weight: 279.34

Molecule Type: Small molecule

Representations

Synonyms (1): Metalaxyl
Synonyms from Alternative Forms(1):

Canonical SMILES:  COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC

Standard InChI:  InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3

Standard InChI Key:  ZQEIXNIJLIKNTD-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: 279.34

Molecular Weight (Monoisotopic): 279.1471

AlogP: 1.84

#Rotatable Bonds: 5

Polar Surface Area: 55.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.12

CX LogD: 2.12

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -0.47

References

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9. Angioni A, Barra A, Arlorio M, Coisson JD, Russo MT, Pirisi FM, Satta M, Cabras P..  (2003)  Chemical composition, plant genetic differences, and antifungal activity of the essential oil of Helichrysum italicum G. Don ssp. microphyllum (Willd) Nym.,  51  (4): [PMID:12568568] [10.1021/jf025940c]

10. Dan Y, Liu HY, Gao WW, Chen SL..  (2010)  Activities of essential oils from Asarum heterotropoides var. mandshuricum against five phytopathogens,  29  (3): [10.1016/j.cropro.2009.12.007]

11. Miyake Y, Sakai J, Shibata M, Yonekura N, Miura I, Kumakura K, Nagayama K.  (2005)  Fungicidial Activity of Benthiavalicarb-isopropyl against Phytophthora infestans and Its Controlling Activity against Late Blight Diseases,  30  (4): [10.1584/jpestics.30.390]

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13. PubChem BioAssay data set, 

14. PubChem BioAssay data set, 

15. PubChem BioAssay data set, 

16. PubChem BioAssay data set, 

17. PubChem BioAssay data set, 

18. Dai JK, Dan WJ, Wan JB..  (2022)  Natural and synthetic β-carboline as a privileged antifungal scaffolds.,  229  [PMID:34954591] [10.1016/j.ejmech.2021.114057]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays