N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dimethylbenzohydrazide

ID: ALA2228849

Chembl Id: CHEMBL2228849

Cas Number: 112410-25-0

PubChem CID: 15766635

Max Phase: Preclinical

Molecular Formula: C22H28N2O2

Molecular Weight: 352.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(C(=O)N(NC(=O)c2cccc(C)c2C)C(C)(C)C)c1

Standard InChI:  InChI=1S/C22H28N2O2/c1-14-11-15(2)13-18(12-14)21(26)24(22(5,6)7)23-20(25)19-10-8-9-16(3)17(19)4/h8-13H,1-7H3,(H,23,25)

Standard InChI Key:  RSLMFTSJRXSAOA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2228849

   Benzoic acid, 2,3-dimethyl-, 2-(3,5-dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazide

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

Calculated Properties

Molecular Weight: 352.48

Molecular Weight (Monoisotopic): 352.2151

AlogP: 4.51

#Rotatable Bonds: 2

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.32

CX Basic pKa: ┄

CX LogP: 5.42

CX LogD: 5.42

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.81

Np Likeness Score: -0.88

References

1. Zhao Q, Ou X, Huang Z, Bi F, Huang R, Wang Q..  (2008)  Synthesis and insecticidal activities of novel N-sulfenyl-N'-tert-butyl-N,N'-diacylhydrazines. 3. N-(alkyldithio), n-(aminothio), and N,N-dithio derivatives.,  56  (22): [PMID:18959411] [10.1021/jf802389r]

2. 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]

3. 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