1-Methyl-N-(3-{2-[(4-oxo-4H-chromen-7-yl)oxy]-acetamido}phenyl)-1H-pyrazole-3-carboxamide

ID: ALA4514074

PubChem CID: 155539166

Max Phase: Preclinical

Molecular Formula: C21H18N4O6S

Molecular Weight: 454.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1ccc(S(=O)(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)n1

Standard InChI:  InChI=1S/C21H18N4O6S/c1-25-9-7-21(23-25)32(28,29)24-15-4-2-3-14(11-15)22-20(27)13-31-16-5-6-17-18(26)8-10-30-19(17)12-16/h2-12,24H,13H2,1H3,(H,22,27)

Standard InChI Key:  QBTOASHKZHTING-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4514074

   ---

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: 454.46

Molecular Weight (Monoisotopic): 454.0947

AlogP: 2.34

#Rotatable Bonds: 7

Polar Surface Area: 132.53

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.67

CX Basic pKa: ┄

CX LogP: 1.93

CX LogD: 1.05

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -1.49

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