5-chloro-4-((5-chloro-6-cyclopropylpyridin-3-yl)oxy)-2-fluoro-N-(methylsulfonyl)benzamide

ID: ALA5286125

Chembl Id: CHEMBL5286125

Max Phase: Preclinical

Molecular Formula: C16H13Cl2FN2O4S

Molecular Weight: 419.26

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1F

Standard InChI:  InChI=1S/C16H13Cl2FN2O4S/c1-26(23,24)21-16(22)10-5-11(17)14(6-13(10)19)25-9-4-12(18)15(20-7-9)8-2-3-8/h4-8H,2-3H2,1H3,(H,21,22)

Standard InChI Key:  BJBQASWPUALPOY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286125

   ---

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: 419.26

Molecular Weight (Monoisotopic): 417.9957

AlogP: 3.89

#Rotatable Bonds: 5

Polar Surface Area: 85.36

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.06

CX Basic pKa: 3.01

CX LogP: 2.56

CX LogD: 1.91

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.80

Np Likeness Score: -1.19

References

1. Kitano Y, Shinozuka T..  (2022)  Inhibition of Na_V1.7: the possibility of ideal analgesics.,  13  (8.0): [PMID:36092147] [10.1039/d2md00081d]

2. Karanjule N, Hayashi N, Suzuki S, Tsuda T, Tokumaru E, Tanaka K, Kimoto H, Domon Y, Takahashi S, Kubota K, Kitano Y, Yokoyama T, Koishi R, Fujiwara C, Inaba S, Asano D, Sakakura T, Takasuna K, Shinozuka T..  (2023)  N-Aryl Indoles as a Novel Class of Potent Na_V1.7 Inhibitors.,  14  (6): [PMID:37312847] [10.1021/acsmedchemlett.3c00079]

Source

Source(1):

• Scientific Literature