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

ID: ALA4170129

Chembl Id: CHEMBL4170129

PubChem CID: 145956034

Max Phase: Preclinical

Molecular Formula: C38H56N6O6

Molecular Weight: 692.90

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](Cc2cccc3ccccc23)NC1=O

Standard InChI:  InChI=1S/C38H56N6O6/c1-7-8-9-10-18-33(45)41-32-22-39-35(47)29(19-23(2)3)42-34(46)25(6)40-36(48)30(20-24(4)5)43-37(49)31(44-38(32)50)21-27-16-13-15-26-14-11-12-17-28(26)27/h11-17,23-25,29-32H,7-10,18-22H2,1-6H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)(H,43,49)(H,44,50)/t25-,29-,30-,31-,32-/m1/s1

Standard InChI Key:  ZOWUXFZHUCKGHQ-SHUOCCSBSA-N

Alternative Forms

1. Parent:

   

   ALA4170129

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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: 692.90

Molecular Weight (Monoisotopic): 692.4261

AlogP: 3.02

#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: 10.71

CX Basic pKa: ┄

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.19

Np Likeness Score: 0.59

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