N-{3-[4-(Dimethylamino)benzenesulfonamido]-phenyl}-2-[(4-oxo-4H-chromen-7-yl)oxy]acetamide

ID: ALA4474271

PubChem CID: 155536890

Max Phase: Preclinical

Molecular Formula: C25H23N3O6S

Molecular Weight: 493.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(S(=O)(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1

Standard InChI:  InChI=1S/C25H23N3O6S/c1-28(2)19-6-9-21(10-7-19)35(31,32)27-18-5-3-4-17(14-18)26-25(30)16-34-20-8-11-22-23(29)12-13-33-24(22)15-20/h3-15,27H,16H2,1-2H3,(H,26,30)

Standard InChI Key:  HGAFJBXQTDAANX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474271

   ---

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: 493.54

Molecular Weight (Monoisotopic): 493.1308

AlogP: 3.68

#Rotatable Bonds: 8

Polar Surface Area: 117.95

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.32

CX Basic pKa: 2.38

CX LogP: 3.02

CX LogD: 2.98

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.39

References

1. Zhao L, Li Y, Wang Y, Qiao Z, Miao Z, Yang J, Huang L, Tian C, Li L, Chen D, Yang S..  (2019)  Discovery of 4H-Chromen-4-one Derivatives as a New Class of Selective Rho Kinase (ROCK) Inhibitors, which Showed Potent Activity in ex Vivo Diabetic Retinopathy Models.,  62  (23): [PMID:31693351] [10.1021/acs.jmedchem.9b01143]

Source

Source(1):

• Scientific Literature