2-(2,4-Dichlorophenoxy)-1-(4-(3-nitrophenyl)piperazin-1-yl)ethanone

ID: ALA4550779

Chembl Id: CHEMBL4550779

PubChem CID: 55742744

Max Phase: Preclinical

Molecular Formula: C18H17Cl2N3O4

Molecular Weight: 410.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2cccc([N+](=O)[O-])c2)CC1

Standard InChI:  InChI=1S/C18H17Cl2N3O4/c19-13-4-5-17(16(20)10-13)27-12-18(24)22-8-6-21(7-9-22)14-2-1-3-15(11-14)23(25)26/h1-5,10-11H,6-9,12H2

Standard InChI Key:  HZKVRAFNODUDIK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4550779

   2-(2,4-Dichlorophenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 410.26

Molecular Weight (Monoisotopic): 409.0596

AlogP: 3.63

#Rotatable Bonds: 5

Polar Surface Area: 75.92

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.26

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -2.07

References

1. Ragle LE, Palanisamy DJ, Joe MJ, Stein RS, Norman DD, Tigyi G, Baker DL, Parrill AL..  (2016)  Discovery and synthetic optimization of a novel scaffold for hydrophobic tunnel-targeted autotaxin inhibition.,  24  (19): [PMID:27544588] [10.1016/j.bmc.2016.08.004]

Source

Source(1):

• Scientific Literature