(E)-N-(2,3-Dihydro-1H-inden-5-yl)-3-(3,4,5-trimethoxyphenyl)acrylamide

ID: ALA4533643

PubChem CID: 7920755

Max Phase: Preclinical

Molecular Formula: C21H23NO4

Molecular Weight: 353.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/C(=O)Nc2ccc3c(c2)CCC3)cc(OC)c1OC

Standard InChI:  InChI=1S/C21H23NO4/c1-24-18-11-14(12-19(25-2)21(18)26-3)7-10-20(23)22-17-9-8-15-5-4-6-16(15)13-17/h7-13H,4-6H2,1-3H3,(H,22,23)/b10-7+

Standard InChI Key:  GROHDWUIKCNUKD-JXMROGBWSA-N

Molfile:  

 
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    6.5786  -16.2118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0485  -18.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258  -17.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259  -15.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422  -18.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175  -17.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263  -14.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4533643

   (E)-N-(2,3-dihydro-1H-inden-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

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: 353.42

Molecular Weight (Monoisotopic): 353.1627

AlogP: 3.85

#Rotatable Bonds: 6

Polar Surface Area: 56.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.80

Np Likeness Score: -0.47

References

1. Qiu Y, Xiao Z, Wang Y, Zhang D, Zhang W, Wang G, Chen W, Liang G, Li X, Zhang Y, Liu Z..  (2019)  Optimization and anti-inflammatory evaluation of methyl gallate derivatives as a myeloid differentiation protein 2 inhibitor.,  27  (20): [PMID:31466835] [10.1016/j.bmc.2019.115049]

Source

Source(1):

• Scientific Literature