4-(2,4-dichlorophenoxy)-1-(4-(4-nitrophenyl)piperazin-1-yl)butan-1-one

ID: ALA4436679

Chembl Id: CHEMBL4436679

PubChem CID: 2837853

Max Phase: Preclinical

Molecular Formula: C20H21Cl2N3O4

Molecular Weight: 438.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCOc1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1

Standard InChI:  InChI=1S/C20H21Cl2N3O4/c21-15-3-8-19(18(22)14-15)29-13-1-2-20(26)24-11-9-23(10-12-24)16-4-6-17(7-5-16)25(27)28/h3-8,14H,1-2,9-13H2

Standard InChI Key:  UHIXKYFUSYYACL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4436679

   4-(2,4-Dichlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one

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: 438.31

Molecular Weight (Monoisotopic): 437.0909

AlogP: 4.41

#Rotatable Bonds: 7

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: 0.29

CX LogP: 4.35

CX LogD: 4.35

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.36

Np Likeness Score: -1.77

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