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(2S)-2-[(2S)-2-[(2S)-2-{[(1R,4S,7R,10S,16S,19S,22S,25S,31S,37S,43S,46S,51R,54S,57S,60S,63S,69R,72S,75S,81S,84R)-75-(4-aminobutyl)-84-(2-aminoacetamido)-60-benzyl-43-[(2S)-butan-2-yl]-4,57-bis(3-carbamimidamidopropyl)-72-(2-carbamoylethyl)-81-(2-carboxyethyl)-19,25-bis[(1R)-1-hydroxyethyl]-54-(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-63-(2-methylpropyl)-2,5,8,11,17,20,23,26,32,35,38,41,44,53,56,59,62,65,68,71,74,77,80,83,90,93,96,99-octacosaoxo-22,37-bis(propan-2-yl)-48,49,86,87,101,102-hexathia-3,6,9,12,18,21,24,27,33,36,39,42,45,52,55,58,61,64,67,70,73,76,79,82,89,92,95,98-octacosaazapentacyclo[49.37.11.4^{7,69}.0^{12,16}.0^{27,31}]103n-46-yl]formamido}-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanoic acid

main product photo

ID: ALA1078420

PubChem CID: 46883521

Max Phase: Preclinical

Molecular Formula: C134H208N42O43S6

Molecular Weight: 3287.79

Molecule Type: Protein

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]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CSSC[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O)NC1=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI:  InChI=1S/C134H208N42O43S6/c1-11-66(8)105-128(214)169-90(123(209)164-81(53-177)117(203)163-82(54-178)118(204)165-84(56-180)132(218)219)62-225-221-58-86-109(195)147-47-96(186)145-46-95(185)146-48-97(187)155-88-60-223-222-59-87(154-94(184)44-136)120(206)158-76(33-35-102(192)193)108(194)148-49-98(188)152-73(27-17-18-36-135)111(197)159-77(32-34-93(137)183)114(200)166-85(110(196)149-50-99(189)153-78(41-63(2)3)115(201)160-79(42-69-23-13-12-14-24-69)116(202)156-74(28-19-37-142-133(138)139)112(198)162-83(55-179)119(205)167-86)57-220-224-61-89(168-113(199)75(157-121(88)207)29-20-38-143-134(140)141)122(208)161-80(43-70-45-144-72-26-16-15-25-71(70)72)130(216)175-39-22-31-92(175)125(211)173-106(67(9)181)129(215)172-104(65(6)7)127(213)174-107(68(10)182)131(217)176-40-21-30-91(176)124(210)150-51-100(190)170-103(64(4)5)126(212)151-52-101(191)171-105/h12-16,23-26,45,63-68,73-92,103-107,144,177-182H,11,17-22,27-44,46-62,135-136H2,1-10H3,(H2,137,183)(H,145,186)(H,146,185)(H,147,195)(H,148,194)(H,149,196)(H,150,210)(H,151,212)(H,152,188)(H,153,189)(H,154,184)(H,155,187)(H,156,202)(H,157,207)(H,158,206)(H,159,197)(H,160,201)(H,161,208)(H,162,198)(H,163,203)(H,164,209)(H,165,204)(H,166,200)(H,167,205)(H,168,199)(H,169,214)(H,170,190)(H,171,191)(H,172,215)(H,173,211)(H,174,213)(H,192,193)(H,218,219)(H4,138,139,142)(H4,140,141,143)/t66-,67+,68+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90+,91-,92-,103-,104-,105-,106-,107-/m0/s1

Standard InChI Key:  WTBWJVBEDNVXQA-CALWEROTSA-N

Molfile:  

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M  END

Associated Targets(Human)

MM96L (154 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NFF (353 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Helicoverpa armigera (708 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: 3287.79Molecular Weight (Monoisotopic): 3285.3705AlogP: ┄#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. Chan LY, Wang CK, Major JM, Greenwood KP, Lewis RJ, Craik DJ, Daly NL..  (2009)  Isolation and characterization of peptides from Momordica cochinchinensis seeds.,  72  (8): [PMID:19711988] [10.1021/np900174n]

Source

Source(1):

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