21,24,40-tris(4-ammoniobutyl)-5-carbamoyl-7,20,23,26,39,42-hexaoxo-6,19,22,25,38,41,44-heptaazahexapentacontane-1,56-diaminium

ID: ALA1652620

Chembl Id: CHEMBL1652620

PubChem CID: 53325941

Max Phase: Preclinical

Molecular Formula: C62H125N13O7

Molecular Weight: 1164.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCCCCCCCCCCNCC(=O)NC(CCCCN)C(=O)NCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCCCCCCCCCCCC(=O)NC(CCCCN)C(N)=O

Standard InChI:  InChI=1S/C62H125N13O7/c63-43-29-19-13-7-1-2-8-14-20-34-48-69-51-58(78)74-53(38-26-31-45-65)60(80)70-49-35-21-15-9-4-6-12-18-24-42-57(77)73-55(40-28-33-47-67)62(82)75-54(39-27-32-46-66)61(81)71-50-36-22-16-10-3-5-11-17-23-41-56(76)72-52(59(68)79)37-25-30-44-64/h52-55,69H,1-51,63-67H2,(H2,68,79)(H,70,80)(H,71,81)(H,72,76)(H,73,77)(H,74,78)(H,75,82)

Standard InChI Key:  HSJOLKZRZATBAP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1652620

   N-[6-amino-1-[[6-amino-1-[[12-[(1,6-diamino-1-oxohexan-2-yl)amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-12-[[6-amino-2-[[2-(12-aminododecylamino)acetyl]amino]hexanoyl]amino]dodecanamide

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: 1164.77

Molecular Weight (Monoisotopic): 1163.9825

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. Zaknoon F, Sarig H, Rotem S, Livne L, Ivankin A, Gidalevitz D, Mor A..  (2009)  Antibacterial properties and mode of action of a short acyl-lysyl oligomer.,  53  (8): [PMID:19487442] [10.1128/aac.00010-09]

Source

Source(1):

• Scientific Literature