(4S,11S,18S)-4-((1H-indol-3-yl)methyl)-15,18-bis(4-aminobutyl)-11-(cyclohexylmethyl)-8-dodecyl-1-(naphthalen-1-ylmethyl)-1,2,5,8,9,12,15,16,19-nonaazacyclohenicosane-3,6,10,13,17,20-hexaone

ID: ALA2181263

Chembl Id: CHEMBL2181263

PubChem CID: 71452081

Max Phase: Preclinical

Molecular Formula: C59H90N12O6

Molecular Weight: 1063.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NN(Cc2cccc3ccccc23)CC(=O)N[C@@H](CCCCN)C(=O)NN(CCCCN)CC(=O)N[C@@H](CC2CCCCC2)C(=O)N1

Standard InChI:  InChI=1S/C59H90N12O6/c1-2-3-4-5-6-7-8-9-10-21-35-69-42-55(73)65-53(38-47-39-62-50-31-17-16-30-49(47)50)59(77)68-71(40-46-28-23-27-45-26-14-15-29-48(45)46)43-56(74)63-51(32-18-19-33-60)57(75)66-70(36-22-20-34-61)41-54(72)64-52(58(76)67-69)37-44-24-12-11-13-25-44/h14-17,23,26-31,39,44,51-53,62H,2-13,18-22,24-25,32-38,40-43,60-61H2,1H3,(H,63,74)(H,64,72)(H,65,73)(H,66,75)(H,67,76)(H,68,77)/t51-,52-,53-/m0/s1

Standard InChI Key:  MKGGANCNBOXNBM-QTACXXFESA-N

Alternative Forms

1. Parent:

   

   ALA2181263

   (4S,11S,18S)-1,4-bis(4-aminobutyl)-18-(cyclohexylmethyl)-15-dodecyl-11-(1H-indol-3-ylmethyl)-8-(naphthalen-1-ylmethyl)-1,2,5,8,9,12,15,16,19-nonazacyclohenicosane-3,6,10,13,17,20-hexone

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: 1063.45

Molecular Weight (Monoisotopic): 1062.7106

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Laurencin M, Amor M, Fleury Y, Baudy-Floc'h M..  (2012)  De novo cyclic pseudopeptides containing aza-β3-amino acids exhibiting antimicrobial activities.,  55  (24): [PMID:23148564] [10.1021/jm3009037]

Source

Source(1):

• Scientific Literature