methyl 5-(N-benzylsulfamoyl)-4-chloro-2-((furan-2-ylmethyl)amino)benzoate

ID: ALA5268096

Chembl Id: CHEMBL5268096

Max Phase: Preclinical

Molecular Formula: C20H19ClN2O5S

Molecular Weight: 434.90

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)c(Cl)cc1NCc1ccco1

Standard InChI:  InChI=1S/C20H19ClN2O5S/c1-27-20(24)16-10-19(29(25,26)23-12-14-6-3-2-4-7-14)17(21)11-18(16)22-13-15-8-5-9-28-15/h2-11,22-23H,12-13H2,1H3

Standard InChI Key:  MXHXLONRCSGSEY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5268096

   ---

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: 434.90

Molecular Weight (Monoisotopic): 434.0703

AlogP: 3.81

#Rotatable Bonds: 8

Polar Surface Area: 97.64

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.51

CX Basic pKa: ┄

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -1.65

References

1. Titko T, Perekhoda L, Drapak I, Tsapko Y..  (2020)  Modern trends in diuretics development.,  208  [PMID:33007663] [10.1016/j.ejmech.2020.112855]

Source

Source(1):

• Scientific Literature