ID: ALA5199090

Max Phase: Preclinical

Molecular Formula: C12H14BrCl2N3O4S

Molecular Weight: 447.14

Representations

Canonical SMILES:  CN1CCN(c2ccc(S(=O)(=O)C(Cl)(Cl)Br)cc2[N+](=O)[O-])CC1

Standard InChI:  InChI=1S/C12H14BrCl2N3O4S/c1-16-4-6-17(7-5-16)10-3-2-9(8-11(10)18(19)20)23(21,22)12(13,14)15/h2-3,8H,4-7H2,1H3

Standard InChI Key:  SDGRWSWLDQSGKF-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: 447.14

Molecular Weight (Monoisotopic): 444.9265

AlogP: 2.60

#Rotatable Bonds: 4

Polar Surface Area: 83.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.56

CX LogP: 3.59

CX LogD: 3.58

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.40

Np Likeness Score: -1.54

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