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

ID: ALA2181262

Chembl Id: CHEMBL2181262

PubChem CID: 71462789

Max Phase: Preclinical

Molecular Formula: C54H85N13O6

Molecular Weight: 1012.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NN(CCCCCCCC)CC(=O)N[C@@H](CCCCN)C(=O)NN(CCCCN)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1

Standard InChI:  InChI=1S/C54H85N13O6/c1-3-5-7-9-11-20-30-65-37-49(68)59-46(27-17-18-28-55)52(71)62-67(32-22-19-29-56)39-51(70)61-48(34-41-36-58-45-26-16-14-24-43(41)45)54(73)64-66(31-21-12-10-8-6-4-2)38-50(69)60-47(53(72)63-65)33-40-35-57-44-25-15-13-23-42(40)44/h13-16,23-26,35-36,46-48,57-58H,3-12,17-22,27-34,37-39,55-56H2,1-2H3,(H,59,68)(H,60,69)(H,61,70)(H,62,71)(H,63,72)(H,64,73)/t46-,47-,48-/m0/s1

Standard InChI Key:  UCHLYTXUQABBSW-QQVWZEJNSA-N

Alternative Forms

1. Parent:

   

   ALA2181262

   (4S,11S,18S)-1,4-bis(4-aminobutyl)-11,18-bis(1H-indol-3-ylmethyl)-8,15-dioctyl-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: 1012.36

Molecular Weight (Monoisotopic): 1011.6746

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