2,4-didecanamidobutanoic acid

ID: ALA4472227

PubChem CID: 155535420

Max Phase: Preclinical

Molecular Formula: C24H46N2O4

Molecular Weight: 426.64

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCCCCCCCCC(=O)NCCC(NC(=O)CCCCCCCCC)C(=O)O

Standard InChI:  InChI=1S/C24H46N2O4/c1-3-5-7-9-11-13-15-17-22(27)25-20-19-21(24(29)30)26-23(28)18-16-14-12-10-8-6-4-2/h21H,3-20H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)

Standard InChI Key:  PZWUGBRXZFLVQO-UHFFFAOYSA-N

Molfile:  

 
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   12.1812  -21.9334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7522  -22.7585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0378  -25.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378  -26.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233  -25.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6088  -25.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8944  -25.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1799  -25.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4654  -25.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510  -25.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365  -25.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219  -25.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075  -25.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4472227

    ---

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 426.64Molecular Weight (Monoisotopic): 426.3458AlogP: 5.34#Rotatable Bonds: 21
Polar Surface Area: 95.50Molecular Species: ACIDHBA: 3HBD: 3
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.99CX Basic pKa: CX LogP: 5.59CX LogD: 2.43
Aromatic Rings: Heavy Atoms: 30QED Weighted: 0.22Np Likeness Score: 0.01

References

1. Stachurski O, Neubauer D, Małuch I, Wyrzykowski D, Bauer M, Bartoszewska S, Kamysz W, Sikorska E..  (2019)  Effect of self-assembly on antimicrobial activity of double-chain short cationic lipopeptides.,  27  (23): [PMID:31668583] [10.1016/j.bmc.2019.115129]

Source