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

ID: ALA4169312

Chembl Id: CHEMBL4169312

PubChem CID: 145954163

Max Phase: Preclinical

Molecular Formula: C34H54N6O6

Molecular Weight: 642.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCC(=O)N[C@@H]1CNC(=O)[C@@H](CC(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/C34H54N6O6/c1-7-8-9-13-16-29(41)37-28-20-35-31(43)25(17-21(2)3)38-30(42)23(6)36-32(44)26(18-22(4)5)39-33(45)27(40-34(28)46)19-24-14-11-10-12-15-24/h10-12,14-15,21-23,25-28H,7-9,13,16-20H2,1-6H3,(H,35,43)(H,36,44)(H,37,41)(H,38,42)(H,39,45)(H,40,46)/t23-,25-,26-,27-,28-/m1/s1

Standard InChI Key:  XKVZRVVNBVSJJV-XBECTBFPSA-N

Alternative Forms

1. Parent:

   

   ALA4169312

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 642.84

Molecular Weight (Monoisotopic): 642.4105

AlogP: 1.87

#Rotatable Bonds: 12

Polar Surface Area: 174.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.68

CX Basic pKa: ┄

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.19

Np Likeness Score: 0.74

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

Source(1):

• Scientific Literature