ID: ALA15780

Max Phase: Preclinical

Molecular Formula: C17H19NO4

Molecular Weight: 301.34

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)

Standard InChI Key:  HJUFTIJOISQSKQ-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: 301.34

Molecular Weight (Monoisotopic): 301.1314

AlogP: 3.60

#Rotatable Bonds: 7

Polar Surface Area: 56.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.93

CX Basic pKa:

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -0.93

References

1. Jorgensen WL, Duffy EM..  (2000)  Prediction of drug solubility from Monte Carlo simulations.,  10  (11): [PMID:10866370] [10.1016/s0960-894x(00)00172-4]

2. Vincent F, Nguyen MT, Emerling DE, Kelly MG, Duncton MA..  (2009)  Mining biologically-active molecules for inhibitors of fatty acid amide hydrolase (FAAH): identification of phenmedipham and amperozide as FAAH inhibitors.,  19  (23): [PMID:19850474] [10.1016/j.bmcl.2009.09.086]

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

5. Escribà M, Barbut M, Eras J, Canela R, Avilla J, Balcells M..  (2009)  Synthesis of allyl esters of fatty acids and their ovicidal effect on Cydia pomonella (L.).,  57  (11): [PMID:19489625] [10.1021/jf900097j]

6. Svobodová H, Ryšavá H, Pavlík M, Saman D, Drašar P, Wimmer Z..  (2010)  Steroid conjugates: Synthesis and preliminary biological testing of pro-juvenoids.,  18  (23): [PMID:21036621] [10.1016/j.bmc.2010.10.013]

7. Ujváry I, Matolcsy G, Bélai I, Szurdoki F, Bauer K, Varjas L, Kramer KJ..  (1996)  Projuvenoids: synthesis and biological evaluation of sulfenylated, sulfinylated, and sulfonylated carbamates.,  32  (3): [PMID:8756313] [10.1002/(sici)1520-6327(1996)32:3/4<659::aid-arch37>3.3.co;2-w]

8. Balcells M, Avilla J, Profitos J, Canela R..  (2000)  Synthesis of phenoxyphenyl pyridine and pyrazine carboxamides. Activity against Cydia pomonella (L.) eggs.,  48  (1): [PMID:10637056] [10.1021/jf990404e]

9. Baldessari M, Trona F, Angeli G, Ioriatti C..  (2010)  Effectiveness of five insecticides for the control of adults and young stages of Cacopsylla melanoneura (Förster) (Hemiptera: Psyllidae) in a semi-field trial.,  66  (3): [PMID:19937976] [10.1002/ps.1876]

10. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays