5-(4-((2,6-dichlorophenyl)sulfonyl)piperazin-1-yl)-4-methylbenzofuran-2-carboxylic acid

ID: ALA5268840

Chembl Id: CHEMBL5268840

Max Phase: Preclinical

Molecular Formula: C20H18Cl2N2O5S

Molecular Weight: 469.35

Names and Identifiers

Canonical SMILES:  Cc1c(N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)ccc2oc(C(=O)O)cc12

Standard InChI:  InChI=1S/C20H18Cl2N2O5S/c1-12-13-11-18(20(25)26)29-17(13)6-5-16(12)23-7-9-24(10-8-23)30(27,28)19-14(21)3-2-4-15(19)22/h2-6,11H,7-10H2,1H3,(H,25,26)

Standard InChI Key:  ALEMAFZREQJXLP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5268840

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 469.35

Molecular Weight (Monoisotopic): 468.0313

AlogP: 4.26

#Rotatable Bonds: 4

Polar Surface Area: 91.06

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.14

CX Basic pKa: 1.72

CX LogP: 4.00

CX LogD: 0.77

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -1.23

References

1. Xu Y..  (2016)  Recent Progress on Bile Acid Receptor Modulators for Treatment of Metabolic Diseases.,  59  (14): [PMID:26878262] [10.1021/acs.jmedchem.5b00342]

Source

Source(1):

• Scientific Literature