N,N'-di-m-coumaroyl-1,2-diaminoethane

ID: ALA4455932

Chembl Id: CHEMBL4455932

PubChem CID: 155524511

Max Phase: Preclinical

Molecular Formula: C20H20N2O4

Molecular Weight: 352.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1cccc(O)c1)NCCNC(=O)/C=C/c1cccc(O)c1

Standard InChI:  InChI=1S/C20H20N2O4/c23-17-5-1-3-15(13-17)7-9-19(25)21-11-12-22-20(26)10-8-16-4-2-6-18(24)14-16/h1-10,13-14,23-24H,11-12H2,(H,21,25)(H,22,26)/b9-7+,10-8+

Standard InChI Key:  UFFBLRVYTSTBFX-FIFLTTCUSA-N

Alternative Forms

1. Parent:

   

   ALA4455932

   ---

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: 352.39

Molecular Weight (Monoisotopic): 352.1423

AlogP: 2.06

#Rotatable Bonds: 7

Polar Surface Area: 98.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.10

CX Basic pKa:

CX LogP: 2.33

CX LogD: 2.32

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.45

Np Likeness Score: 0.05

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