ID: ALA2286747

Max Phase: Preclinical

Molecular Formula: C18H18BrClN2O2

Molecular Weight: 409.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)N(NC(=O)c1cccc(Br)c1)C(=O)c1ccccc1Cl

Standard InChI:  InChI=1S/C18H18BrClN2O2/c1-18(2,3)22(17(24)14-9-4-5-10-15(14)20)21-16(23)12-7-6-8-13(19)11-12/h4-11H,1-3H3,(H,21,23)

Standard InChI Key:  DIXZEXNHMDGSHS-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: 409.71

Molecular Weight (Monoisotopic): 408.0240

AlogP: 4.69

#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: 9.58

CX Basic pKa:

CX LogP: 4.74

CX LogD: 4.74

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -1.22

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