N-{3-[2-(3,4-Dimethoxyphenoxy)acetamido]phenyl}-4-(dimethylamino)benzamide

ID: ALA4514373

PubChem CID: 155539357

Max Phase: Preclinical

Molecular Formula: C25H27N3O5

Molecular Weight: 449.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccc(N(C)C)cc3)c2)cc1OC

Standard InChI:  InChI=1S/C25H27N3O5/c1-28(2)20-10-8-17(9-11-20)25(30)27-19-7-5-6-18(14-19)26-24(29)16-33-21-12-13-22(31-3)23(15-21)32-4/h5-15H,16H2,1-4H3,(H,26,29)(H,27,30)

Standard InChI Key:  QZXWXWIQVBPALP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.4803   -5.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7722   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1491   -5.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9859   -5.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6981   -5.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2778   -4.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9836   -4.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6085   -5.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
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 32 23  2  0
 17 33  1  0
 33 13  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514373

   ---

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: 449.51

Molecular Weight (Monoisotopic): 449.1951

AlogP: 4.04

#Rotatable Bonds: 9

Polar Surface Area: 89.13

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: 3.61

CX LogD: 3.61

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.51

Np Likeness Score: -1.41

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