N,N'-diisoferuloyl-1,2-diaminoethane

ID: ALA4563690

Chembl Id: CHEMBL4563690

PubChem CID: 155559259

Max Phase: Preclinical

Molecular Formula: C22H24N2O6

Molecular Weight: 412.44

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H24N2O6/c1-29-19-7-3-15(13-17(19)25)5-9-21(27)23-11-12-24-22(28)10-6-16-4-8-20(30-2)18(26)14-16/h3-10,13-14,25-26H,11-12H2,1-2H3,(H,23,27)(H,24,28)/b9-5+,10-6+

Standard InChI Key:  MBJXMTMBKSEIMK-NXZHAISVSA-N

Alternative Forms

1. Parent:

   

   ALA4563690

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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: 412.44

Molecular Weight (Monoisotopic): 412.1634

AlogP: 2.07

#Rotatable Bonds: 9

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: 2.01

CX LogD: 2.01

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: 0.15

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