(7S,10S,13S,16S,19S)-19-((2S,5S,8S,11S,14S)-14-amino-2,11-bis(4-aminobutyl)-5-benzyl-8-(3-guanidinopropyl)-15-methyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazahexadecanamido)-13,16-dibenzyl-N-((2S,5S,8S,11S,14S)-5,8-bis(4-aminobutyl)-11-benzyl-14-carbamoyl-15-methyl-3,6,9,12-tetraoxo-1-phenyl-4,7,10,13-tetraazahexadecan-2-yl)-10-(3-guanidinopropyl)-9,12,15,18-tetraoxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25-tetracosahydro-1H-benzo[r][1,4,7,10,16,21]hexaazacycloheptacosine-7-carboxamide

ID: ALA5208987

PubChem CID: 168296877

Max Phase: Preclinical

Molecular Formula: C111H168N28O15

Molecular Weight: 2134.75

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCNCc2ccccc2CNCCCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C111H168N28O15/c1-71(2)93(116)109(154)133-85(51-25-31-59-115)98(143)129-87(55-35-63-125-111(120)121)103(148)135-89(65-74-38-12-6-13-39-74)105(150)131-81(49-23-29-57-113)97(142)127-83-52-26-32-60-122-69-78-46-20-21-47-79(78)70-123-61-33-27-53-84(128-99(144)86(54-34-62-124-110(118)119)132-106(151)90(66-75-40-14-7-15-41-75)138-107(152)91(136-102(83)147)67-76-42-16-8-17-43-76)101(146)134-88(64-73-36-10-5-11-37-73)104(149)130-80(48-22-28-56-112)96(141)126-82(50-24-30-58-114)100(145)137-92(68-77-44-18-9-19-45-77)108(153)139-94(72(3)4)95(117)140/h5-21,36-47,71-72,80-94,122-123H,22-35,48-70,112-116H2,1-4H3,(H2,117,140)(H,126,141)(H,127,142)(H,128,144)(H,129,143)(H,130,149)(H,131,150)(H,132,151)(H,133,154)(H,134,146)(H,135,148)(H,136,147)(H,137,145)(H,138,152)(H,139,153)(H4,118,119,124)(H4,120,121,125)/t80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-/m0/s1

Standard InChI Key:  ICWOIOXVGNHXBA-DAGYDICNSA-N

Molfile:  

 
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143144  1  0
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  1154  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5208987

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2134.75

Molecular Weight (Monoisotopic): 2133.3244

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. Hu Y, Li H, Qu R, He T, Tang X, Chen W, Li L, Bai H, Li C, Wang W, Fu G, Luo G, Xia X, Zhang J..  (2022)  Lysine Stapling Screening Provides Stable and Low Toxic Cationic Antimicrobial Peptides Combating Multidrug-Resistant Bacteria In Vitro and In Vivo.,  65  (1.0): [PMID:34968054] [10.1021/acs.jmedchem.1c01754]

Source

Source(1):

• Scientific Literature