3-(3-(allyloxy)-4-(3-(3-amino-4,5-dimethoxyphenyl)-3-oxoprop-1-enylamino)phenyl)-N-(3,4,5-trimethoxyphenyl)acrylamide

ID: ALA4556544

PubChem CID: 155557095

Max Phase: Preclinical

Molecular Formula: C32H35N3O8

Molecular Weight: 589.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCOc1cc(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)ccc1N/C=C\C(=O)c1cc(N)c(OC)c(OC)c1

Standard InChI:  InChI=1S/C32H35N3O8/c1-7-14-43-26-15-20(9-11-30(37)35-22-18-28(39-3)32(42-6)29(19-22)40-4)8-10-24(26)34-13-12-25(36)21-16-23(33)31(41-5)27(17-21)38-2/h7-13,15-19,34H,1,14,33H2,2-6H3,(H,35,37)/b11-9+,13-12-

Standard InChI Key:  IUDMWPDPELPVOR-ZFDSPDROSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4556544

   ---

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: 589.65

Molecular Weight (Monoisotopic): 589.2424

AlogP: 5.34

#Rotatable Bonds: 15

Polar Surface Area: 139.60

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 2.96

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.09

Np Likeness Score: -0.48

References

1. Gaikwad N, Nanduri S, Madhavi YV..  (2019)  Cinnamamide: An insight into the pharmacological advances and structure-activity relationships.,  181  [PMID:31376564] [10.1016/j.ejmech.2019.07.064]

Source

Source(1):

• Scientific Literature