(S)-N-((2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S)-23-((1H-indol-3-yl)methyl)-1,51-diamino-8,17,29,41-tetrakis(4-aminobutyl)-11,35-dibenzyl-2,5,14,20,26,32,38,44-octamethyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-hexadecaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaazahenpentacontan-47-yl)-2,6-diaminohexanamide

ID: ALA4561075

PubChem CID: 155558600

Max Phase: Preclinical

Molecular Formula: C89H143N25O17

Molecular Weight: 1835.28

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(N)=O

Standard InChI: InChI=1S/C89H143N25O17/c1-51(73(97)115)99-74(116)52(2)100-86(128)69(40-22-28-46-95)111-89(131)71(48-60-31-13-10-14-32-60)113-79(121)57(7)103-83(125)66(37-19-25-43-92)109-77(119)55(5)106-88(130)72(49-61-50-98-64-35-16-15-33-62(61)64)114-80(122)58(8)104-84(126)67(38-20-26-44-93)108-76(118)54(4)105-87(129)70(47-59-29-11-9-12-30-59)112-78(120)56(6)102-82(124)65(36-18-24-42-91)107-75(117)53(3)101-85(127)68(39-21-27-45-94)110-81(123)63(96)34-17-23-41-90/h9-16,29-33,35,50-58,63,65-72,98H,17-28,34,36-49,90-96H2,1-8H3,(H2,97,115)(H,99,116)(H,100,128)(H,101,127)(H,102,124)(H,103,125)(H,104,126)(H,105,129)(H,106,130)(H,107,117)(H,108,118)(H,109,119)(H,110,123)(H,111,131)(H,112,120)(H,113,121)(H,114,122)/t51-,52-,53-,54-,55-,56-,57-,58-,63-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1

Standard InChI Key: RMGNBZWUNLIWID-BCWKTZIRSA-N

Molfile:

 
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M  END

Associated Targets(non-human)

Escherichia coli (133304 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Pseudomonas aeruginosa (123386 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1835.28	Molecular Weight (Monoisotopic): 1834.1094	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. Stone TA, Cole GB, Ravamehr-Lake D, Nguyen HQ, Khan F, Sharpe S, Deber CM.. (2019) Positive Charge Patterning and Hydrophobicity of Membrane-Active Antimicrobial Peptides as Determinants of Activity, Toxicity, and Pharmacokinetic Stability., 62 (13): [PMID:31194548] [10.1021/acs.jmedchem.9b00657]

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References

Source