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(S)-2-((S)-2-((S)-2-((2S,3S)-2-((S)-1-((3S,6S,9S,15S,21S)-1-((3R,8R,14S,17S,20S,23S,28aS)-20-((1H-imidazol-5-yl)methyl)-8-amino-17-(4-aminobutyl)-23-isopropyl-14-methyl-1,9,12,15,18,21,24-heptaoxohexacosahydropyrrolo[2,1-g][1,2,5,8,11,14,17,20,23]dithiaheptaazacyclohexacosin-3-yl)-6-benzyl-15-sec-butyl-3-(4-hydroxybenzyl)-21-((R)-1-hydroxyethyl)-9-isopropyl-1,4,7,10,13,16,19-heptaoxo-2,5,8,11,14,17,20-heptaazadocosane)pyrrolidine-2-carboxamido)-3-methylpentanamido)-3-hydroxypropanamido)-3-phenylpropanamido)pentanedioic acid

main product photo

ID: ALA1945784

PubChem CID: 57396114

Max Phase: Preclinical

Molecular Formula: C98H143N23O26S2

Molecular Weight: 2123.49

Molecule Type: Protein

Associated Items:

Bioactivity Summary Target Summary Assay Summary
This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N1)C(C)C)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)CC)[C@@H](C)O

Standard InChI:  InChI=1S/C98H143N23O26S2/c1-11-53(7)79(94(142)104-46-75(127)116-81(56(10)123)97(145)121-38-22-29-72(121)92(140)119-80(54(8)12-2)95(143)113-69(47-122)89(137)110-65(39-57-23-15-13-16-24-57)85(133)108-64(98(146)147)34-35-76(128)129)115-74(126)45-103-93(141)77(51(3)4)117-87(135)67(40-58-25-17-14-18-26-58)109-86(134)66(41-59-30-32-61(124)33-31-59)111-90(138)70-49-149-148-48-62(100)83(131)102-44-73(125)106-55(9)82(130)107-63(27-19-20-36-99)84(132)112-68(42-60-43-101-50-105-60)88(136)118-78(52(5)6)96(144)120-37-21-28-71(120)91(139)114-70/h13-18,23-26,30-33,43,50-56,62-72,77-81,122-124H,11-12,19-22,27-29,34-42,44-49,99-100H2,1-10H3,(H,101,105)(H,102,131)(H,103,141)(H,104,142)(H,106,125)(H,107,130)(H,108,133)(H,109,134)(H,110,137)(H,111,138)(H,112,132)(H,113,143)(H,114,139)(H,115,126)(H,116,127)(H,117,135)(H,118,136)(H,119,140)(H,128,129)(H,146,147)/t53-,54-,55-,56+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-,81-/m0/s1

Standard InChI Key:  WCKSBGIMAZVVBH-VZYHURAYSA-N

Molfile:  

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M  END

Associated Targets(Human)

MDA-MB-435 (38290 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Salmonella enteritidis (727 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Salmonella typhimurium (15756 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Salmonella paratyphi (588 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Enterococcus faecalis (29875 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: ProteinTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 2123.49Molecular Weight (Monoisotopic): 2122.0016AlogP: ┄#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. Soudy R, Wang L, Kaur K..  (2012)  Synthetic peptides derived from the sequence of a lasso peptide microcin J25 show antibacterial activity.,  20  (5): [PMID:22304849] [10.1016/j.bmc.2011.12.061]

Source

Source(1):

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