Methyl4-[(3-{2-[(4-oxo-4H-chromen-7-yl)oxy]-acetamido}phenyl)carbamoyl]benzoate

ID: ALA4533805

PubChem CID: 155546763

Max Phase: Preclinical

Molecular Formula: C26H20N2O7

Molecular Weight: 472.45

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H20N2O7/c1-33-26(32)17-7-5-16(6-8-17)25(31)28-19-4-2-3-18(13-19)27-24(30)15-35-20-9-10-21-22(29)11-12-34-23(21)14-20/h2-14H,15H2,1H3,(H,27,30)(H,28,31)

Standard InChI Key:  XUGHJQRTNYRFEP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4533805

   ---

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: 472.45

Molecular Weight (Monoisotopic): 472.1271

AlogP: 3.85

#Rotatable Bonds: 7

Polar Surface Area: 123.94

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.47

CX Basic pKa: ┄

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: -0.89

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