N-tert-butyl-2-chloro-N'-(2-chlorobenzoyl)benzohydrazide

ID: ALA2286743

Chembl Id: CHEMBL2286743

Cas Number: 112226-30-9

PubChem CID: 15617803

Max Phase: Preclinical

Molecular Formula: C18H18Cl2N2O2

Molecular Weight: 365.26

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H18Cl2N2O2/c1-18(2,3)22(17(24)13-9-5-7-11-15(13)20)21-16(23)12-8-4-6-10-14(12)19/h4-11H,1-3H3,(H,21,23)

Standard InChI Key:  XYKDBVSVTYPSCQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2286743

   Bisochlorobenzoyl1tbutylhydrazine

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: 365.26

Molecular Weight (Monoisotopic): 364.0745

AlogP: 4.58

#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: 8.55

CX Basic pKa: ┄

CX LogP: 4.57

CX LogD: 4.55

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -0.92

References

1. 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]

2. 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