(2S,5S,8S,11S,14S,20S,23S,26S,32S,35S,38S,41S,44S,50S,53S,56S,59S,62S,65S)-5-((1H-imidazol-5-yl)methyl)-68-amino-20,32,44-tris(4-aminobutyl)-2-benzyl-59-((S)-sec-butyl)-8-(2-carboxyethyl)-41,53-bis(hydroxymethyl)-14,26,35,56-tetraisobutyl-11,23,38,50,62,65-hexamethyl-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67-docosaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66-docosaazaoctahexacontan-1-oic acid

ID: ALA5082601

PubChem CID: 166628647

Max Phase: Preclinical

Molecular Formula: C100H169N29O27

Molecular Weight: 2209.63

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI: InChI=1S/C100H169N29O27/c1-17-55(10)81(129-88(144)61(16)112-84(140)57(12)111-76(132)43-104)100(156)126-72(40-54(8)9)96(152)128-75(49-131)98(154)113-56(11)83(139)107-45-77(133)117-66(31-23-26-36-103)91(147)127-74(48-130)99(155)116-60(15)87(143)124-71(39-53(6)7)95(151)122-65(30-22-25-35-102)90(146)109-47-79(135)119-69(37-51(2)3)93(149)114-58(13)85(141)120-64(29-21-24-34-101)89(145)108-46-78(134)118-70(38-52(4)5)94(150)115-59(14)86(142)121-67(32-33-80(136)137)92(148)125-73(42-63-44-106-50-110-63)97(153)123-68(82(105)138)41-62-27-19-18-20-28-62/h18-20,27-28,44,50-61,64-75,81,130-131H,17,21-26,29-43,45-49,101-104H2,1-16H3,(H2,105,138)(H,106,110)(H,107,139)(H,108,145)(H,109,146)(H,111,132)(H,112,140)(H,113,154)(H,114,149)(H,115,150)(H,116,155)(H,117,133)(H,118,134)(H,119,135)(H,120,141)(H,121,142)(H,122,151)(H,123,153)(H,124,143)(H,125,148)(H,126,156)(H,127,147)(H,128,152)(H,129,144)(H,136,137)/t55-,56-,57-,58-,59-,60-,61-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-/m0/s1

Standard InChI Key: HDTKEKWDNYOYRQ-XDINYMOCSA-N

Molfile:

 
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148147  2  0
146149  1  1
149151  1  0
150151  2  0
151152  1  0
152153  2  0
153154  1  0
154155  2  0
155150  1  0
M  END

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: 2209.63	Molecular Weight (Monoisotopic): 2208.2743	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. Annaval T, Ramos-Martín F, Herrera-León C, Adélaïde M, Antonietti V, Buchoux S, Sonnet P, Sarazin C, D'Amelio N.. (2021) Antimicrobial Bombinin-like Peptide 3 Selectively Recognizes and Inserts into Bacterial Biomimetic Bilayers in Multiple Steps., 64 (8.0): [PMID:33851832] [10.1021/acs.jmedchem.1c00310]

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source