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

ID: ALA4162686

Chembl Id: CHEMBL4162686

PubChem CID: 145959979

Max Phase: Preclinical

Molecular Formula: C31H48N6O6

Molecular Weight: 600.76

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H48N6O6/c1-6-7-8-12-15-26(38)35-25-18-32-27(39)20(4)33-28(40)21(5)34-29(41)23(16-19(2)3)36-30(42)24(37-31(25)43)17-22-13-10-9-11-14-22/h9-11,13-14,19-21,23-25H,6-8,12,15-18H2,1-5H3,(H,32,39)(H,33,40)(H,34,41)(H,35,38)(H,36,42)(H,37,43)/t20-,21-,23-,24-,25-/m1/s1

Standard InChI Key:  QAVHBAQZRBNRSK-RHXAMEDASA-N

Alternative Forms

1. Parent:

   

   ALA4162686

   ---

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: 600.76

Molecular Weight (Monoisotopic): 600.3635

AlogP: 0.84

#Rotatable Bonds: 10

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: 10.65

CX Basic pKa: ┄

CX LogP: 1.37

CX LogD: 1.37

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.22

Np Likeness Score: 0.83

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