ID: ALA2228435

Max Phase: Preclinical

Molecular Formula: C18H19ClN2O2

Molecular Weight: 330.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1Cl

Standard InChI:  InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-11-7-8-12-15(14)19)20-16(22)13-9-5-4-6-10-13/h4-12H,1-3H3,(H,20,22)

Standard InChI Key:  ZIXLQHZCSCBWFZ-UHFFFAOYSA-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: 330.81

Molecular Weight (Monoisotopic): 330.1135

AlogP: 3.93

#Rotatable Bonds: 2

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.92

CX Basic pKa:

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -0.96

References

1. Shang J, Sun R, Li Y, Huang R, Bi F, Wang Q..  (2010)  Synthesis and insecticidal evaluation of N-tert-butyl-N'-thio[1-(6-chloro-3-pyridylmethyl)-2-nitroiminoimidazolidine]-N,N'-diacylhydrazines.,  58  (3): [PMID:20041716] [10.1021/jf903642s]

2. Soin T, Swevers L, Kotzia G, Iatrou K, Janssen CR, Rougé P, Harada T, Nakagawa Y, Smagghe G..  (2010)  Comparison of the activity of non-steroidal ecdysone agonists between dipteran and lepidopteran insects, using cell-based EcR reporter assays.,  66  (11): [PMID:20672340] [10.1002/ps.1998]

3. Ogura T, Nakagawa Y, Minakuchi C, Miyagawa H.  (2005)  QSAR for Binding Affinity of Substituted Dibenzoylhydrazines to Intact Sf-9 Cells,  30  (1): [10.1584/jpestics.30.1]

4. Miyata K, Nakagawa Y, Kimura Y, Ueda K, Akamatsu M..  (2016)  Structure-activity relationships of dibenzoylhydrazines for the inhibition of P-glycoprotein-mediated quinidine transport.,  24  (14): [PMID:27262425] [10.1016/j.bmc.2016.05.039]

Source

Source(1):

• Scientific Literature