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

ID: ALA4161642

Chembl Id: CHEMBL4161642

PubChem CID: 145957223

Max Phase: Preclinical

Molecular Formula: C37H52N6O6

Molecular Weight: 676.86

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](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C37H52N6O6/c1-5-6-7-14-19-32(44)40-31-23-38-34(46)28(20-24(2)3)41-33(45)25(4)39-35(47)29(21-26-15-10-8-11-16-26)42-36(48)30(43-37(31)49)22-27-17-12-9-13-18-27/h8-13,15-18,24-25,28-31H,5-7,14,19-23H2,1-4H3,(H,38,46)(H,39,47)(H,40,44)(H,41,45)(H,42,48)(H,43,49)/t25-,28-,29-,30-,31-/m1/s1

Standard InChI Key:  QWFDWTAHEGIDKD-YKOZYRLUSA-N

Alternative Forms

1. Parent:

   

   ALA4161642

   ---

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: 676.86

Molecular Weight (Monoisotopic): 676.3948

AlogP: 2.06

#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: 10.62

CX Basic pKa: ┄

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.19

Np Likeness Score: 0.70

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