(3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48R,51S)-30-((1H-imidazol-4-yl)methyl)-21-((1H-indol-3-yl)methyl)-51-((S)-2-((2S,3S)-2-(2-acetamidoacetamido)-3-methylpentanamido)-6-aminohexanamido)-18-(2-amino-2-oxoethyl)-39,45-bis(3-amino-3-oxopropyl)-36-benzyl-3-carbamoyl-24,27,33-tris(3-guanidinopropyl)-42-(4-hydroxybenzyl)-9-((R)-1-hydroxyethyl)-12-(hydroxymethyl)-6-isopropyl-15,48-bis(mercaptomethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49-hexadecaazatetrapentacontane-1,54-dioic acid

ID: ALA4852279

PubChem CID: 164611733

Max Phase: Preclinical

Molecular Formula: C110H167N37O31S2

Molecular Weight: 2567.91

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CNC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C110H167N37O31S2/c1-7-54(4)87(145-83(155)48-126-56(6)150)106(177)135-64(22-13-14-36-111)90(161)132-70(32-35-84(156)157)96(167)143-78(50-179)103(174)134-69(31-34-81(113)153)95(166)138-73(41-58-26-28-61(151)29-27-58)98(169)133-68(30-33-80(112)152)94(165)137-72(40-57-18-9-8-10-19-57)97(168)130-67(25-17-39-125-110(120)121)93(164)140-75(43-60-47-122-52-128-60)100(171)131-65(23-15-37-123-108(116)117)91(162)129-66(24-16-38-124-109(118)119)92(163)139-74(42-59-46-127-63-21-12-11-20-62(59)63)99(170)141-76(44-82(114)154)101(172)144-79(51-180)104(175)142-77(49-148)102(173)147-88(55(5)149)107(178)146-86(53(2)3)105(176)136-71(89(115)160)45-85(158)159/h8-12,18-21,26-29,46-47,52-55,64-79,86-88,127,148-149,151,179-180H,7,13-17,22-25,30-45,48-51,111H2,1-6H3,(H2,112,152)(H2,113,153)(H2,114,154)(H2,115,160)(H,122,128)(H,126,150)(H,129,162)(H,130,168)(H,131,171)(H,132,161)(H,133,169)(H,134,174)(H,135,177)(H,136,176)(H,137,165)(H,138,166)(H,139,163)(H,140,164)(H,141,170)(H,142,175)(H,143,167)(H,144,172)(H,145,155)(H,146,178)(H,147,173)(H,156,157)(H,158,159)(H4,116,117,123)(H4,118,119,124)(H4,120,121,125)/t54-,55+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,86-,87-,88-/m0/s1

Standard InChI Key:  NCYNTHUGFJBOCF-FLCPTSODSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4852279

    ---

Associated Targets(non-human)

Fzd1 Frizzled-1 (110 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Fzd2 Frizzled-2 (110 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 2567.91Molecular Weight (Monoisotopic): 2566.2070AlogP: #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.  (2015)  Antagonistic peptides for frizzled-1 and frizzled-2, 
2.  (2013)  Antagonistic peptides for frizzled-1 and frizzled-2, 

Source