SID50113136

ID: ALA1897070

Chembl Id: CHEMBL1897070

Cas Number: 119168-77-3

PubChem CID: 86354

Product Number: T114482M

Max Phase: Preclinical

Molecular Formula: C18H24ClN3O

Molecular Weight: 333.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl

Standard InChI:  InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)

Standard InChI Key:  ZZYSLNWGKKDOML-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1897070

   TEBUFENPYRAD

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: 333.86

Molecular Weight (Monoisotopic): 333.1608

AlogP: 3.86

#Rotatable Bonds: 4

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.15

CX Basic pKa: 1.32

CX LogP: 4.10

CX LogD: 4.10

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.92

Np Likeness Score: -1.56

References

1. PubChem BioAssay data set, 

2. Song H, Liu Y, Xiong L, Li Y, Yang N, Wang Q..  (2012)  Design, synthesis, and insecticidal activity of novel pyrazole derivatives containing α-hydroxymethyl-N-benzyl carboxamide, α-chloromethyl-N-benzyl carboxamide, and 4,5-dihydrooxazole moieties.,  60  (6): [PMID:22304385] [10.1021/jf204778v]

3. Fustero S, Román R, Sanz-Cervera JF, Simón-Fuentes A, Bueno J, Villanova S..  (2008)  Synthesis of new fluorinated Tebufenpyrad analogs with acaricidal activity through regioselective pyrazole formation.,  73  (21): [PMID:18855479] [10.1021/jo801729p]

4. Besard L, Mommaerts V, Vandeven J, Cuvelier X, Sterk G, Smagghe G..  (2010)  Compatibility of traditional and novel acaricides with bumblebees (Bombus terrestris): a first laboratory assessment of toxicity and sublethal effects.,  66  (7): [PMID:20309850] [10.1002/ps.1943]

5. Besard L, Mommaerts V, Vandeven J, Cuvelier X, Sterk G, Smagghe G..  (2010)  Compatibility of traditional and novel acaricides with bumblebees (Bombus terrestris): a first laboratory assessment of toxicity and sublethal effects.,  66  (7): [PMID:20309850] [10.1002/ps.1943]

6. Besard L, Mommaerts V, Vandeven J, Cuvelier X, Sterk G, Smagghe G..  (2010)  Compatibility of traditional and novel acaricides with bumblebees (Bombus terrestris): a first laboratory assessment of toxicity and sublethal effects.,  66  (7): [PMID:20309850] [10.1002/ps.1943]

7. MOURI T, TOKUMURA J, KOCHI S, FUKUI H, NAKANO J, ANDO T, HORI M.  (2002)  Synthesis and Acaricidal Activities of New 2-Polyfluorophenylbenzazole Derivatives,  27  (4): [10.1584/jpestics.27.353]

8. OKADA I, OKUI S, TAKAHASHI Y, FUKUCHI T.  (1991)  Synthesis and Acaricidal Activity of Pyrazole-5-carboxamide Derivatives,  16  (4): [10.1584/jpestics.16.623]

9. Kramer T, Nauen R..  (2011)  Monitoring of spirodiclofen susceptibility in field populations of European red mites, Panonychus ulmi (Koch) (Acari: Tetranychidae), and the cross-resistance pattern of a laboratory-selected strain.,  67  (10): [PMID:21520486] [10.1002/ps.2184]

10. OKADA I, OKUI S, SEKINE M, TAKAHASHI Y, FUKUCHI T.  (1992)  Synthesis and Acaricidal Activity of Bicyclic Pyrazole-3-carboxamide Derivatives,  17  (1): [10.1584/jpestics.17.69]

11. OKADA I, OKUI S, WADA M, TAKAHASHI Y.  (1996)  Synthesis and Insecticidal Activity of N-(4-Aryloxybenzyl)-pyrazolecarboxamide Derivatives,  21  (3): [10.1584/jpestics.21.305]

12. Van Pottelberge S, Van Leeuwen T, Khajehali J, Tirry L..  (2009)  Genetic and biochemical analysis of a laboratory-selected spirodiclofen-resistant strain of Tetranychus urticae Koch (Acari: Tetranychidae).,  65  (4): [PMID:19170251] [10.1002/ps.1698]

13. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays