ID: ALA5178104

Max Phase: Preclinical

Molecular Formula: C13H15BrCl2N2O4S

Molecular Weight: 446.15

Representations

Canonical SMILES:  O=[N+]([O-])c1cc(S(=O)(=O)C(Cl)(Cl)Br)ccc1NC1CCCCC1

Standard InChI:  InChI=1S/C13H15BrCl2N2O4S/c14-13(15,16)23(21,22)10-6-7-11(12(8-10)18(19)20)17-9-4-2-1-3-5-9/h6-9,17H,1-5H2

Standard InChI Key:  REBZZEDLLSTDTN-UHFFFAOYSA-N

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

Properties

Molecular Weight: 446.15

Molecular Weight (Monoisotopic): 443.9313

AlogP: 4.60

#Rotatable Bonds: 5

Polar Surface Area: 89.31

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.30

CX Basic pKa:

CX LogP: 5.55

CX LogD: 5.55

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.41

Np Likeness Score: -1.29

References

1. Rodriguez M, Kannangara A, Chlebowicz J, Akella R, He H, Tambar UK, Goldsmith EJ..  (2022)  Synthesis and Structural Characterization of Novel Trihalo-sulfone Inhibitors of WNK1.,  13  (10.0): [PMID:36262391] [10.1021/acsmedchemlett.2c00216]

Source

Source(1):

• Scientific Literature