Tert-butyl 4-(4-chloro-3-sulfamoylbenzamido)benzoate

ID: ALA4860361

Chembl Id: CHEMBL4860361

PubChem CID: 162715155

Max Phase: Preclinical

Molecular Formula: C18H19ClN2O5S

Molecular Weight: 410.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1

Standard InChI:  InChI=1S/C18H19ClN2O5S/c1-18(2,3)26-17(23)11-4-7-13(8-5-11)21-16(22)12-6-9-14(19)15(10-12)27(20,24)25/h4-10H,1-3H3,(H,21,22)(H2,20,24,25)

Standard InChI Key:  JUOHVPUSQDMDBA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4860361

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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: 410.88

Molecular Weight (Monoisotopic): 410.0703

AlogP: 3.20

#Rotatable Bonds: 4

Polar Surface Area: 115.56

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.85

CX Basic pKa: ┄

CX LogP: 3.33

CX LogD: 3.32

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.75

Np Likeness Score: -1.60

References

1. Wang X, Wu K, Fang L, Yang X, Zheng N, Du Z, Lu Y, Xie Z, Liu Z, Zuo Z, Ye F..  (2021)  Discovery of N-substituted sulfamoylbenzamide derivatives as novel inhibitors of STAT3 signaling pathway based on Niclosamide.,  218  [PMID:33774344] [10.1016/j.ejmech.2021.113362]

Source

Source(1):

• Scientific Literature