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

ID: ALA4474804

PubChem CID: 155537163

Max Phase: Preclinical

Molecular Formula: C24H17F3N2O7S

Molecular Weight: 534.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(COc1ccc2c(=O)ccoc2c1)Nc1cccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1

Standard InChI:  InChI=1S/C24H17F3N2O7S/c25-24(26,27)36-17-4-7-19(8-5-17)37(32,33)29-16-3-1-2-15(12-16)28-23(31)14-35-18-6-9-20-21(30)10-11-34-22(20)13-18/h1-13,29H,14H2,(H,28,31)

Standard InChI Key:  CLMQDFHHJKSIMP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474804

   ---

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: 534.47

Molecular Weight (Monoisotopic): 534.0709

AlogP: 4.51

#Rotatable Bonds: 8

Polar Surface Area: 123.94

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.90

CX Basic pKa: ┄

CX LogP: 4.34

CX LogD: 4.24

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: -1.32

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