N-((3R,6R,9R,12R,15R)-12-benzyl-9-isobutyl-3-isopentyl-6-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-15-yl)heptanamide

ID: ALA4174843

Chembl Id: CHEMBL4174843

PubChem CID: 145951926

Max Phase: Preclinical

Molecular Formula: C35H56N6O6

Molecular Weight: 656.87

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCC(=O)N[C@@H]1CNC(=O)[C@@H](CCC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C35H56N6O6/c1-7-8-9-13-16-30(42)38-29-21-36-32(44)26(18-17-22(2)3)39-31(43)24(6)37-33(45)27(19-23(4)5)40-34(46)28(41-35(29)47)20-25-14-11-10-12-15-25/h10-12,14-15,22-24,26-29H,7-9,13,16-21H2,1-6H3,(H,36,44)(H,37,45)(H,38,42)(H,39,43)(H,40,46)(H,41,47)/t24-,26-,27-,28-,29-/m1/s1

Standard InChI Key:  WMGGLICRFZNKOH-SRUILXRCSA-N

Alternative Forms

  1. Parent:

    ALA4174843

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Associated Targets(non-human)

agrC Receptor-histidine kinase AgrC (87 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 656.87Molecular Weight (Monoisotopic): 656.4261AlogP: 2.26#Rotatable Bonds: 13
Polar Surface Area: 174.60Molecular Species: NEUTRALHBA: 6HBD: 6
#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 6#RO5 Violations (Lipinski): 3
CX Acidic pKa: 10.68CX Basic pKa: CX LogP: 3.07CX LogD: 3.07
Aromatic Rings: 1Heavy Atoms: 47QED Weighted: 0.18Np Likeness Score: 0.84

References

1. Hansen AM, Peng P, Baldry M, Perez-Gassol I, Christensen SB, Vinther JMO, Ingmer H, Franzyk H..  (2018)  Lactam hybrid analogues of solonamide B and autoinducing peptides as potent S. aureus AgrC antagonists.,  152  [PMID:29738955] [10.1016/j.ejmech.2018.04.053]

Source