N'-benzoyl-N-tert-butyl-2,3,4-trichlorobenzohydrazide

ID: ALA2286421

Chembl Id: CHEMBL2286421

PubChem CID: 76309159

Max Phase: Preclinical

Molecular Formula: C18H17Cl3N2O2

Molecular Weight: 399.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccc(Cl)c(Cl)c1Cl

Standard InChI:  InChI=1S/C18H17Cl3N2O2/c1-18(2,3)23(22-16(24)11-7-5-4-6-8-11)17(25)12-9-10-13(19)15(21)14(12)20/h4-10H,1-3H3,(H,22,24)

Standard InChI Key:  AMGIERNTMSYGFH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2286421

   N'-benzoyl-N-tert-butyl-2,3,4-trichlorobenzohydrazide

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: 399.70

Molecular Weight (Monoisotopic): 398.0356

AlogP: 5.23

#Rotatable Bonds: 2

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: 9.92

CX Basic pKa: ┄

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.55

Np Likeness Score: -0.81

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]

Source

Source(1):

• Scientific Literature