2-(3,5-Dichlorophenoxy)-1-(4-(2-nitrophenyl)piperazin-1-yl)ethanone

ID: ALA4450440

Chembl Id: CHEMBL4450440

PubChem CID: 24569174

Max Phase: Preclinical

Molecular Formula: C18H17Cl2N3O4

Molecular Weight: 410.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(COc1cc(Cl)cc(Cl)c1)N1CCN(c2ccccc2[N+](=O)[O-])CC1

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

Standard InChI Key:  BCULUEABCPBZSB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4450440

   2-(3,5-Dichlorophenoxy)-1-[4-(2-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: ┄

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -1.82

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