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1-((S)-2-(2-acetamidoacetamido)-3-phenylpropanamido)-N-(2-(1-(5-amino-1-(1-(2-(1-((2S)-1-(1-(2-(1-(2-(5-amino-1-(1-(5-amino-1-(5-amino-1-(5-amino-1-(1,5-diamino-1-oxopentan-2-ylamino)-1-oxopentan-2-ylamino)-1-oxopentan-2-ylamino)-1-oxopentan-2-ylcarbamoyl)cyclohexylamino)-1-oxopentan-2-ylamino)-2-oxoethylcarbamoyl)cyclohexylamino)-2-oxoethylcarbamoyl)cyclohexylamino)-1-oxo-3-phenylpropan-2-ylcarbamoyl)cyclohexylamino)-2-oxoethylcarbamoyl)cyclohexylamino)-1-oxopentan-2-ylcarbamoyl)cyclohexylamino)-2-oxoethyl)cyclohexanecarboxamide

main product photo

ID: ALA3824066

PubChem CID: 127052651

Max Phase: Preclinical

Molecular Formula: C109H175N27O21

Molecular Weight: 2199.77

Molecule Type: Small molecule

Associated Items:

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

Names and Identifiers

Canonical SMILES:  CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1(C(=O)NCC(=O)NC2(C(=O)NC(CCCN)C(=O)NC3(C(=O)NCC(=O)NC4(C(=O)N[C@@H](Cc5ccccc5)C(=O)NC5(C(=O)NCC(=O)NC6(C(=O)NCC(=O)NC(CCCN)C(=O)NC7(C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(N)=O)CCCCC7)CCCCC6)CCCCC5)CCCCC4)CCCCC3)CCCCC2)CCCCC1

Standard InChI:  InChI=1S/C109H175N27O21/c1-72(137)117-67-83(138)123-81(65-73-35-11-2-12-36-73)94(149)135-105(49-19-6-20-50-105)98(153)121-70-86(141)131-107(53-23-8-24-54-107)100(155)128-80(44-34-64-115)93(148)133-104(47-17-5-18-48-104)97(152)120-71-87(142)132-108(55-25-9-26-56-108)101(156)129-82(66-74-37-13-3-14-38-74)95(150)136-106(51-21-7-22-52-106)99(154)119-69-85(140)130-103(45-15-4-16-46-103)96(151)118-68-84(139)122-79(43-33-63-114)92(147)134-109(57-27-10-28-58-109)102(157)127-78(42-32-62-113)91(146)126-77(41-31-61-112)90(145)125-76(40-30-60-111)89(144)124-75(88(116)143)39-29-59-110/h2-3,11-14,35-38,75-82H,4-10,15-34,39-71,110-115H2,1H3,(H2,116,143)(H,117,137)(H,118,151)(H,119,154)(H,120,152)(H,121,153)(H,122,139)(H,123,138)(H,124,144)(H,125,145)(H,126,146)(H,127,157)(H,128,155)(H,129,156)(H,130,140)(H,131,141)(H,132,142)(H,133,148)(H,134,147)(H,135,149)(H,136,150)/t75?,76?,77?,78?,79?,80?,81-,82-/m0/s1

Standard InChI Key:  WZXFHNFKCZBHLJ-HZDJXFBHSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA3824066

    ---

Associated Targets(Human)

CFPAC-1 (421 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A498 (42825 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H69 (709 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RL (305 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Klebsiella aerogenes (4963 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Acinetobacter baumannii (41033 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Enterococcus faecalis (29875 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Streptococcus pneumoniae (31063 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Neisseria gonorrhoeae (1461 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Burkholderia pseudomallei (576 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mycobacterium tuberculosis (203094 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 2199.77Molecular Weight (Monoisotopic): 2198.3456AlogP: ┄#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. Hicks RP..  (2016)  Antibacterial and anticancer activity of a series of novel peptides incorporating cyclic tetra-substituted C(α) amino acids.,  24  (18): [PMID:27387357] [10.1016/j.bmc.2016.06.048]

Source

Source(1):

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