ID: ALA560579

Max Phase: Preclinical

Molecular Formula: C15H17Cl2N3O2

Molecular Weight: 342.23

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1

Standard InChI:  InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3

Standard InChI Key:  STJLVHWMYQXCPB-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: 342.23

Molecular Weight (Monoisotopic): 341.0698

AlogP: 3.65

#Rotatable Bonds: 5

Polar Surface Area: 49.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.95

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.83

Np Likeness Score: -0.17

References

1. Roy K, Pratim Roy P..  (2009)  Comparative chemometric modeling of cytochrome 3A4 inhibitory activity of structurally diverse compounds using stepwise MLR, FA-MLR, PLS, GFA, G/PLS and ANN techniques.,  44  (7): [PMID:19128860] [10.1016/j.ejmech.2008.12.004]

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

5. PubChem BioAssay data set, 

6. Wang ZH, Guo YZ, Zhang J, Ma L, Song HB, Fan ZJ..  (2010)  Synthesis and biological activity of organotin 4-methyl-1,2,3-thiadiazole-5-carboxylates and benzo[1,2,3]thiadiazole-7-carboxylates.,  58  (5): [PMID:20014765] [10.1021/jf902168d]

7. Gopinath K, Radhakrishnan NV, Jayaraj J..  (2006)  Effect of propiconazole and difenoconazole on the control of anthracnose of chilli fruits caused by Colletotrichum capsici,  25  (9): [10.1016/j.cropro.2006.02.001]

8. Nel B, Steinberg C, Labuschagne N, Viljoen A..  (2007)  Evaluation of fungicides and sterilants for potential application in the management of Fusarium wilt of banana,  26  (4): [10.1016/j.cropro.2006.06.008]

9. Holb IJ, Schnabel G..  (2007)  Differential effect of triazoles on mycelial growth and disease measurements of Monilinia fructicola isolates with reduced sensitivity to DMI fungicides,  26  (5): [10.1016/j.cropro.2006.07.001]

10. Weng J, Tan C, Liu X.  (2012)  Synthesis and fungicidal activity of hydrazones containing 4-methylbenzo[d]thiazole moiety,  37  (2): [10.1584/jpestics.G11-41]

11. PubChem BioAssay data set, 

12. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays