ID: ALA2137654

Max Phase: Preclinical

Molecular Formula: C13H11Cl2F4N3O

Molecular Weight: 372.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2

Standard InChI Key:  LQDARGUHUSPFNL-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: 372.15

Molecular Weight (Monoisotopic): 371.0215

AlogP: 4.24

#Rotatable Bonds: 7

Polar Surface Area: 39.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.05

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: -1.50

References

1. PubChem BioAssay data set, 

2. Cohen R, Omari N, Porat A, Edelstein M..  (2012)  Management of Macrophomina wilt in melons using grafting or fungicide soil application: Pathological, horticultural and economical aspects,  35  [10.1016/j.cropro.2011.12.015]

3. Arnoldi A, Dallavalle S, Merlini L, Musso L, Farina G, Moretti M, Jayasinghe L..  (2007)  Synthesis and antifungal activity of a series of N-substituted [2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)]propylamines.,  55  (20): [PMID:17896810] [10.1021/jf071631g]

4. Arnoldi A, Carzaniga R, Morini G, Merlini L, Farina G..  (2000)  Synthesis, fungicidal activity, and QSAR of a series of 2-dichlorophenyl-3-triazolylpropyl ethers.,  48  (6): [PMID:10888582] [10.1021/jf9906432]

5. 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]

6. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays