2-(4-Chlorophenoxy)-1-(4-(4-nitrophenyl)piperazin-1-yl)ethanone

ID: ALA4439638

Chembl Id: CHEMBL4439638

PubChem CID: 2870670

Max Phase: Preclinical

Molecular Formula: C18H18ClN3O4

Molecular Weight: 375.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(COc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1

Standard InChI:  InChI=1S/C18H18ClN3O4/c19-14-1-7-17(8-2-14)26-13-18(23)21-11-9-20(10-12-21)15-3-5-16(6-4-15)22(24)25/h1-8H,9-13H2

Standard InChI Key:  PEGBEECBBAZQRZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4439638

   2-(4-Chlorophenoxy)-1-[4-(4-nitrophenyl)piperazino]-1-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: 375.81

Molecular Weight (Monoisotopic): 375.0986

AlogP: 2.98

#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: 0.28

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.59

Np Likeness Score: -1.88

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