N,N'-di-m-coumaroyl-1,4-diaminobutane

ID: ALA4589117

Chembl Id: CHEMBL4589117

PubChem CID: 155567904

Max Phase: Preclinical

Molecular Formula: C22H24N2O4

Molecular Weight: 380.44

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H24N2O4/c25-19-7-3-5-17(15-19)9-11-21(27)23-13-1-2-14-24-22(28)12-10-18-6-4-8-20(26)16-18/h3-12,15-16,25-26H,1-2,13-14H2,(H,23,27)(H,24,28)/b11-9+,12-10+

Standard InChI Key:  JREMJUVDBPVRNR-WGDLNXRISA-N

Alternative Forms

1. Parent:

   

   ALA4589117

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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: 380.44

Molecular Weight (Monoisotopic): 380.1736

AlogP: 2.84

#Rotatable Bonds: 9

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: 2.90

CX LogD: 2.90

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: 0.04

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