N,N'-diisoferuloyl-1,4-diaminobutane

ID: ALA4459151

Chembl Id: CHEMBL4459151

PubChem CID: 155526962

Max Phase: Preclinical

Molecular Formula: C24H28N2O6

Molecular Weight: 440.50

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H28N2O6/c1-31-21-9-5-17(15-19(21)27)7-11-23(29)25-13-3-4-14-26-24(30)12-8-18-6-10-22(32-2)20(28)16-18/h5-12,15-16,27-28H,3-4,13-14H2,1-2H3,(H,25,29)(H,26,30)/b11-7+,12-8+

Standard InChI Key:  NIIZCODXILHBJD-MKICQXMISA-N

Alternative Forms

1. Parent:

   

   ALA4459151

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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: 440.50

Molecular Weight (Monoisotopic): 440.1947

AlogP: 2.85

#Rotatable Bonds: 11

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: 2.59

CX LogD: 2.59

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.32

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