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

ID: ALA4169564

Chembl Id: CHEMBL4169564

PubChem CID: 145953714

Max Phase: Preclinical

Molecular Formula: C35H56N6O6

Molecular Weight: 656.87

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](CCC(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)27(19-23(4)5)40-31(43)24(6)37-33(45)26(18-17-22(2)3)39-34(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,39,46)(H,40,43)(H,41,47)/t24-,26-,27-,28-,29-/m1/s1

Standard InChI Key:  UGDCKLOKUYQRJG-SRUILXRCSA-N

Alternative Forms

1. Parent:

   

   ALA4169564

   ---

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: 656.87

Molecular Weight (Monoisotopic): 656.4261

AlogP: 2.26

#Rotatable Bonds: 13

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: 10.71

CX Basic pKa: ┄

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.18

Np 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

Source(1):

• Scientific Literature