Details of the Drug

General Information of Drug (ID: DMEKU71)

Drug Name

Dodeca-2E,4E-dienoic acid isobutylamide

Synonyms

UNII-5F4WO3BVS9; dodeca-2E,4E-dienoic acid isobutylamide; N-isobutyl-(2E,4E)-dodecadienamide; N-Isobutyldodeca-trans-2,4-dienamide; 5F4WO3BVS9; CHEMBL426912; CHEBI:70101; 2,4-Dodecadienamide, N-(2-methylpropyl)-, (2E,4E)-; Kalecide; Dodecatetraenoic acid isobutylamide, (2E,4E)-; AC1O5Y9Z; (2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide; SCHEMBL2262688; MolPort-005-944-951; BBRMJCAPNGJKEM-AQASXUMVSA-N; BDBM50212599; ZINC36294914; 2,4-(E,E)-Dodecadienoylisobutylamide; MCULE-7934862818; (E,E)-N-Isobutyl-2,4-dodecadienamide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

251.41

Logarithm of the Partition Coefficient (xlogp)

5.5

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C16H29NO
IUPAC Name: (2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide
Canonical SMILES: CCCCCCC/C=C/C=C/C(=O)NCC(C)C
InChI: InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+
InChIKey: BBRMJCAPNGJKEM-AQASXUMVSA-N