N-(4-methoxyphenethyl)-3-(3,4,5-trimethoxyphenyl)acrylamide

ID: ALA4442837

Chembl Id: CHEMBL4442837

PubChem CID: 7958303

Max Phase: Preclinical

Molecular Formula: C21H25NO5

Molecular Weight: 371.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CCNC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1

Standard InChI:  InChI=1S/C21H25NO5/c1-24-17-8-5-15(6-9-17)11-12-22-20(23)10-7-16-13-18(25-2)21(27-4)19(14-16)26-3/h5-10,13-14H,11-12H2,1-4H3,(H,22,23)/b10-7+

Standard InChI Key:  SBUXJGHRQRTMGD-JXMROGBWSA-N

Alternative Forms

1. Parent:

   

   ALA4442837

   (E)-N-[2-(4-methoxyphenyl)ethyl]-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: 371.43

Molecular Weight (Monoisotopic): 371.1733

AlogP: 3.09

#Rotatable Bonds: 9

Polar Surface Area: 66.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.94

CX LogD: 2.94

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.69

Np Likeness Score: -0.09

References

1. Zhao Z, Song H, Xie J, Liu T, Zhao X, Chen X, He X, Wu S, Zhang Y, Zheng X..  (2019)  Research progress in the biological activities of 3,4,5-trimethoxycinnamic acid (TMCA) derivatives.,  173  [PMID:31009908] [10.1016/j.ejmech.2019.04.009]

Source

Source(1):

• Scientific Literature