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

ID: ALA4538750

Chembl Id: CHEMBL4538750

PubChem CID: 155549100

Max Phase: Preclinical

Molecular Formula: C19H19ClN2O4

Molecular Weight: 374.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(N2CCN(C(=O)COc3cccc(Cl)c3)CC2)c1

Standard InChI:  InChI=1S/C19H19ClN2O4/c20-15-4-2-6-17(12-15)26-13-18(23)22-9-7-21(8-10-22)16-5-1-3-14(11-16)19(24)25/h1-6,11-12H,7-10,13H2,(H,24,25)

Standard InChI Key:  CLDIGTNXYRCRFZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4538750

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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: 374.82

Molecular Weight (Monoisotopic): 374.1033

AlogP: 2.77

#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: 2.93

CX LogD: 0.34

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.87

Np Likeness Score: -1.62

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