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)hexanamide

ID: ALA4167382

Chembl Id: CHEMBL4167382

PubChem CID: 145955463

Max Phase: Preclinical

Molecular Formula: C33H52N6O6

Molecular Weight: 628.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCC(=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/C33H52N6O6/c1-7-8-10-15-28(40)36-27-19-34-30(42)24(16-20(2)3)37-29(41)22(6)35-31(43)25(17-21(4)5)38-32(44)26(39-33(27)45)18-23-13-11-9-12-14-23/h9,11-14,20-22,24-27H,7-8,10,15-19H2,1-6H3,(H,34,42)(H,35,43)(H,36,40)(H,37,41)(H,38,44)(H,39,45)/t22-,24-,25-,26-,27-/m1/s1

Standard InChI Key:  CXWAWJASPCKLBW-FZTDQTOTSA-N

Alternative Forms

1. Parent:

   

   ALA4167382

   ---

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: 628.82

Molecular Weight (Monoisotopic): 628.3948

AlogP: 1.48

#Rotatable Bonds: 11

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: 10.69

CX Basic pKa: ┄

CX LogP: 2.18

CX LogD: 2.18

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.20

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