Prothioconazole-desthio

ID: ALA2288018

Cas Number: 120983-64-4

PubChem CID: 119361

Product Number: P695597, Order Now?

Max Phase: Preclinical

Molecular Formula: C14H15Cl2N3O

Molecular Weight: 312.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC(Cc1ccccc1Cl)(Cn1cncn1)C1(Cl)CC1

Standard InChI:  InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2

Standard InChI Key:  HHUQPWODPBDTLI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   10.8699  -10.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4615  -11.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2787  -11.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2853  -10.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2842  -11.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9922  -11.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7019  -11.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6991  -10.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9905  -10.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9880   -9.3272    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5775  -10.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621  -10.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1619   -9.3280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8220   -8.8476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5693   -8.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7520   -8.0706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998   -8.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7581  -11.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4659  -12.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0362  -11.8369    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  3  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  4 11  1  0
 11  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 18  2  1  0
 19 18  1  0
  2 19  1  0
  2 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288018

   2-(1-Chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1，2，4-triazol-1-yl)propan-2-ol

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

Calculated Properties

Molecular Weight: 312.20

Molecular Weight (Monoisotopic): 311.0592

AlogP: 2.68

#Rotatable Bonds: 5

Polar Surface Area: 50.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.99

CX Basic pKa: 2.01

CX LogP: 2.68

CX LogD: 2.68

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -0.99

References

1. Cools HJ, Bayon C, Atkins S, Lucas JA, Fraaije BA..  (2012)  Overexpression of the sterol 14α-demethylase gene (MgCYP51) in Mycosphaerella graminicola isolates confers a novel azole fungicide sensitivity phenotype.,  68  (7): [PMID:22411894] [10.1002/ps.3263]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays