ID: ALA1872845

Max Phase: Preclinical

Molecular Formula: C17H20N2O3

Molecular Weight: 300.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2ccccc2)cc1NNC(=O)OC(C)C

Standard InChI:  InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)

Standard InChI Key:  VHLKTXFWDRXILV-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: 300.36

Molecular Weight (Monoisotopic): 300.1474

AlogP: 3.82

#Rotatable Bonds: 5

Polar Surface Area: 59.59

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.69

CX Basic pKa:

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.82

Np Likeness Score: -0.84

References

1. PubChem BioAssay data set, 

2. Van Nieuwenhuyse P, Van Leeuwen T, Khajehali J, Vanholme B, Tirry L..  (2009)  Mutations in the mitochondrial cytochrome b of Tetranychus urticae Koch (Acari: Tetranychidae) confer cross-resistance between bifenazate and acequinocyl.,  65  (4): [PMID:19165831] [10.1002/ps.1705]

3. 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]

4. 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]

5. 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]

6. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays