N,N'-diisoferuloyl-1,3-diaminopropane

ID: ALA4544904

Chembl Id: CHEMBL4544904

PubChem CID: 90646954

Max Phase: Preclinical

Molecular Formula: C23H26N2O6

Molecular Weight: 426.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)NCCCNC(=O)/C=C/c2ccc(OC)c(O)c2)cc1O

Standard InChI:  InChI=1S/C23H26N2O6/c1-30-20-8-4-16(14-18(20)26)6-10-22(28)24-12-3-13-25-23(29)11-7-17-5-9-21(31-2)19(27)15-17/h4-11,14-15,26-27H,3,12-13H2,1-2H3,(H,24,28)(H,25,29)/b10-6+,11-7+

Standard InChI Key:  FRQUBKFPIPDLSW-JMQWPVDRSA-N

Alternative Forms

1. Parent:

   

   ALA4544904

   (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[3-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]propyl]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: 426.47

Molecular Weight (Monoisotopic): 426.1791

AlogP: 2.46

#Rotatable Bonds: 10

Polar Surface Area: 117.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.53

CX Basic pKa:

CX LogP: 2.07

CX LogD: 2.07

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: 0.14

References

1. Ha JH, Park SN..  (2018)  Dimeric cinnamoylamide analogues for regulation of tyrosinase activity in melanoma cells: A role of diamide-link chain length.,  26  (23-24): [PMID:30446440] [10.1016/j.bmc.2018.10.036]

Source

Source(1):

• Scientific Literature