4-((bromodichloromethyl)sulfonyl)-2-nitro-N-(4-phenylbutyl)aniline

ID: ALA5183064

Chembl Id: CHEMBL5183064

PubChem CID: 168279800

Max Phase: Preclinical

Molecular Formula: C17H17BrCl2N2O4S

Molecular Weight: 496.21

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1cc(S(=O)(=O)C(Cl)(Cl)Br)ccc1NCCCCc1ccccc1

Standard InChI:  InChI=1S/C17H17BrCl2N2O4S/c18-17(19,20)27(25,26)14-9-10-15(16(12-14)22(23)24)21-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12,21H,4-5,8,11H2

Standard InChI Key:  LQVOELIXKRNOAE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5183064

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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: 496.21

Molecular Weight (Monoisotopic): 493.9469

AlogP: 5.29

#Rotatable Bonds: 9

Polar Surface Area: 89.31

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.91

CX Basic pKa: 0.02

CX LogP: 6.66

CX LogD: 6.66

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.22

Np Likeness Score: -1.17

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