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

ID: ALA4435916

Chembl Id: CHEMBL4435916

PubChem CID: 155511656

Max Phase: Preclinical

Molecular Formula: C19H18Cl2N2O4

Molecular Weight: 409.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(N2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)c1

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

Standard InChI Key:  PEOMBZOZISPVLN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4435916

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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: 4.76

CX Basic pKa: 2.40

CX LogP: 3.54

CX LogD: 0.95

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.82

Np Likeness Score: -1.61

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