2-(4-(2-(3,5-Dichlorophenoxy)acetyl)piperazin-1-yl)benzoic acid

ID: ALA4531671

Chembl Id: CHEMBL4531671

PubChem CID: 155546544

Max Phase: Preclinical

Molecular Formula: C19H18Cl2N2O4

Molecular Weight: 409.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccccc1N1CCN(C(=O)COc2cc(Cl)cc(Cl)c2)CC1

Standard InChI:  InChI=1S/C19H18Cl2N2O4/c20-13-9-14(21)11-15(10-13)27-12-18(24)23-7-5-22(6-8-23)17-4-2-1-3-16(17)19(25)26/h1-4,9-11H,5-8,12H2,(H,25,26)

Standard InChI Key:  AMSIQQLYBZWNQB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4531671

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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: 409.27

Molecular Weight (Monoisotopic): 408.0644

AlogP: 3.42

#Rotatable Bonds: 5

Polar Surface Area: 70.08

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.54

CX Basic pKa: 0.11

CX LogP: 3.54

CX LogD: 0.76

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.82

Np Likeness Score: -1.37

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