ID: ALA2286428

Max Phase: Preclinical

Molecular Formula: C21H25ClN2O2

Molecular Weight: 372.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C21H25ClN2O2/c1-14(2)15-10-12-16(13-11-15)19(25)23-24(21(3,4)5)20(26)17-8-6-7-9-18(17)22/h6-14H,1-5H3,(H,23,25)

Standard InChI Key:  BESRNNXBPJIRJI-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: 372.90

Molecular Weight (Monoisotopic): 372.1605

AlogP: 5.05

#Rotatable Bonds: 3

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.10

CX Basic pKa:

CX LogP: 5.22

CX LogD: 5.21

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -0.97

References

1. Soin T, De Geyter E, Mosallanejad H, Iga M, Martín D, Ozaki S, Kitsuda S, Harada T, Miyagawa H, Stefanou D, Kotzia G, Efrose R, Labropoulou V, Geelen D, Iatrou K, Nakagawa Y, Janssen CR, Smagghe G, Swevers L..  (2010)  Assessment of species specificity of moulting accelerating compounds in Lepidoptera: comparison of activity between Bombyx mori and Spodoptera littoralis by in vitro reporter and in vivo toxicity assays.,  66  (5): [PMID:20069627] [10.1002/ps.1903]

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]

Source

Source(1):

• Scientific Literature