4-Chloro-2-(2-(2-chlorophenoxy)acetamido)-N-(cyclopropylsulfonyl)benzamide

ID: ALA4447880

Chembl Id: CHEMBL4447880

PubChem CID: 155519256

Max Phase: Preclinical

Molecular Formula: C18H16Cl2N2O5S

Molecular Weight: 443.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(COc1ccccc1Cl)Nc1cc(Cl)ccc1C(=O)NS(=O)(=O)C1CC1

Standard InChI:  InChI=1S/C18H16Cl2N2O5S/c19-11-5-8-13(18(24)22-28(25,26)12-6-7-12)15(9-11)21-17(23)10-27-16-4-2-1-3-14(16)20/h1-5,8-9,12H,6-7,10H2,(H,21,23)(H,22,24)

Standard InChI Key:  WKLHDZQIYQJTDR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4447880

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 443.31

Molecular Weight (Monoisotopic): 442.0157

AlogP: 3.23

#Rotatable Bonds: 7

Polar Surface Area: 101.57

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.01

CX Basic pKa: ┄

CX LogP: 3.69

CX LogD: 2.75

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: -1.82

References

1. Delalande C, Awale M, Rubin M, Probst D, Ozhathil LC, Gertsch J, Abriel H, Reymond JL..  (2019)  Optimizing TRPM4 inhibitors in the MHFP6 chemical space.,  166  [PMID:30708257] [10.1016/j.ejmech.2019.01.048]

Source

Source(1):

• Scientific Literature