1-(3-((4S,11S,18S)-11,18-bis((1H-indol-3-yl)methyl)-1-(4-aminobutyl)-8-(cyclohexylmethyl)-15-(4-fluorobenzyl)-3,6,10,13,17,20-hexaoxo-1,2,5,8,9,12,15,16,19-nonaazacyclohenicosan-4-yl)propyl)guanidine

ID: ALA2181264

Chembl Id: CHEMBL2181264

PubChem CID: 71450253

Max Phase: Preclinical

Molecular Formula: C52H70FN15O6

Molecular Weight: 1020.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@@H]1NC(=O)CN(CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(Cc2ccc(F)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(CCCCN)NC1=O

Standard InChI:  InChI=1S/C52H70FN15O6/c53-38-20-18-35(19-21-38)30-68-33-48(71)62-45(26-37-28-59-42-16-7-5-14-40(37)42)51(74)64-67(29-34-11-2-1-3-12-34)32-47(70)60-43(17-10-23-57-52(55)56)49(72)63-66(24-9-8-22-54)31-46(69)61-44(50(73)65-68)25-36-27-58-41-15-6-4-13-39(36)41/h4-7,13-16,18-21,27-28,34,43-45,58-59H,1-3,8-12,17,22-26,29-33,54H2,(H,60,70)(H,61,69)(H,62,71)(H,63,72)(H,64,74)(H,65,73)(H4,55,56,57)/t43-,44-,45-/m0/s1

Standard InChI Key:  BFSBJRYWWBTQSD-OFEBPFRVSA-N

Alternative Forms

1. Parent:

   

   ALA2181264

   2-[3-[(4S,11S,18S)-1-(4-aminobutyl)-8-(cyclohexylmethyl)-15-[(4-fluorophenyl)methyl]-11,18-bis(1H-indol-3-ylmethyl)-3,6,10,13,17,20-hexaoxo-1,2,5,8,9,12,15,16,19-nonazacyclohenicos-4-yl]propyl]guanidine

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: 1020.23

Molecular Weight (Monoisotopic): 1019.5618

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