ID: ALA464812

Max Phase: Preclinical

Molecular Formula: C25H24F6N4

Molecular Weight: 494.48

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  CC1(C)CNC(=NN=C(/C=C/c2ccc(C(F)(F)F)cc2)/C=C/c2ccc(C(F)(F)F)cc2)NC1

Standard InChI:  InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+

Standard InChI Key:  IQVNEKKDSLOHHK-FNCQTZNRSA-N

Molecule Features

Natural Product: No

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: 494.48

Molecular Weight (Monoisotopic): 494.1905

AlogP: 6.38

#Rotatable Bonds: 5

Polar Surface Area: 48.78

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.03

CX LogP: 6.82

CX LogD: 6.80

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: 0.12

References

1. Alali FQ, Liu XX, McLaughlin JL..  (1999)  Annonaceous acetogenins: recent progress.,  62  (3): [PMID:10096871] [10.1021/np980406d]

2. PubChem BioAssay data set, 

3. Bain LJ, LeBlanc GA..  (1996)  Interaction of structurally diverse pesticides with the human MDR1 gene product P-glycoprotein.,  141  (1): [PMID:8917702] [10.1006/taap.1996.0286]

4. Song C, Scharf ME..  (2009)  Mitochondrial impacts of insecticidal formate esters in insecticide-resistant and insecticide-susceptible Drosophila melanogaster.,  65  (6): [PMID:19278021] [10.1002/ps.1747]

5. PubChem BioAssay data set, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• TP-search Transporter Database