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

ID: ALA4438748

Chembl Id: CHEMBL4438748

PubChem CID: 155513187

Max Phase: Preclinical

Molecular Formula: C26H23N3O5

Molecular Weight: 457.49

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H23N3O5/c1-29(2)20-8-6-17(7-9-20)26(32)28-19-5-3-4-18(14-19)27-25(31)16-34-21-10-11-22-23(30)12-13-33-24(22)15-21/h3-15H,16H2,1-2H3,(H,27,31)(H,28,32)

Standard InChI Key:  WVGDUQVQWLHVEA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4438748

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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: 457.49

Molecular Weight (Monoisotopic): 457.1638

AlogP: 4.13

#Rotatable Bonds: 7

Polar Surface Area: 100.88

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.48

CX Basic pKa: 3.16

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -1.15

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]

2. Xie Z, Yang X, Duan Y, Han J, Liao C..  (2021)  Small-Molecule Kinase Inhibitors for the Treatment of Nononcologic Diseases.,  64  (3.0): [PMID:33481605] [10.1021/acs.jmedchem.0c01511]

Source

Source(1):

• Scientific Literature