3-(2-Chloropyridin-4-yl)-N-(3,4-dimethoxyphenethyl)-3-p-tolylacrylamide

ID: ALA2272429

PubChem CID: 76308872

Max Phase: Preclinical

Molecular Formula: C25H25ClN2O3

Molecular Weight: 436.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CCNC(=O)/C=C(/c2ccc(C)cc2)c2ccnc(Cl)c2)cc1OC

Standard InChI:  InChI=1S/C25H25ClN2O3/c1-17-4-7-19(8-5-17)21(20-11-13-27-24(26)15-20)16-25(29)28-12-10-18-6-9-22(30-2)23(14-18)31-3/h4-9,11,13-16H,10,12H2,1-3H3,(H,28,29)/b21-16-

Standard InChI Key:  QOJQLJOCZROCQR-PGMHBOJBSA-N

Molfile:  

     RDKit          2D

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    1.2779  -18.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637  -18.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416  -18.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8094  -17.1552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5577  -17.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624  -17.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835  -18.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933  -18.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272429

   (Z)-3-(2-chloropyridin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)prop-2-enamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 436.94

Molecular Weight (Monoisotopic): 436.1554

AlogP: 4.85

#Rotatable Bonds: 8

Polar Surface Area: 60.45

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.89

CX LogP: 4.80

CX LogD: 4.80

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: -0.59

References

1. Xiao Y, Yang X, Li B, Yuan H, Wan S, Xu Y, Qin Z..  (2011)  Design, synthesis and antifungal/insecticidal evaluation of novel cinnamide derivatives.,  16  (11): [PMID:22027951] [10.3390/molecules16118945]

Source

Source(1):

• Scientific Literature