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(2S)-6-amino-2-((2S,5S,8S,11S,14S,17S,23S,26S,35S)-35-amino-11-(4-aminobutyl)-26-benzyl-2,14-bis(3-guanidinopropyl)-23-((R)-1-hydroxyethyl)-8-(hydroxymethyl)-5,17-dimethyl-4,7,10,13,16,19,22,25,28,31,34-undecaoxo-36-phenyl-3,6,9,12,15,18,21,24,27,30,33-undecaazahexatriacontanamido)-N-((2R)-1-amino-3-(1-((2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S)-2,8,14,20,26,32-hexakis((1H-imidazol-5-yl)methyl)-1-amino-5,11,17,23,29,35-hexamethyl-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaoxo-3,6,9,12,15,18,21,24,27,30,33,36-dodecaazatetracontan-40-yl)-2,5-dioxopyrrolidin-3-ylthio)-1-oxopropan-2-yl)hexanamide

main product photo

ID: ALA4791156

PubChem CID: 162671290

Max Phase: Preclinical

Molecular Formula: C126H187N49O31S

Molecular Weight: 2916.26

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)CCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(N)=O)C1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O

Standard InChI:  InChI=1S/C126H187N49O31S/c1-63(104(186)167-87(40-75-47-137-58-148-75)116(198)156-67(5)107(189)169-89(42-77-49-139-60-150-77)118(200)158-69(7)109(191)171-91(44-79-51-141-62-152-79)120(202)159-70(8)110(192)170-90(43-78-50-140-61-151-78)119(201)157-68(6)108(190)168-88(41-76-48-138-59-149-76)117(199)155-66(4)106(188)166-85(101(130)183)39-74-46-136-57-147-74)153-95(178)31-22-36-175-99(182)45-94(124(175)206)207-56-93(102(131)184)173-115(197)82(28-17-19-33-128)165-113(195)84(30-21-35-143-126(134)135)163-105(187)65(3)160-122(204)92(55-176)172-114(196)81(27-16-18-32-127)164-112(194)83(29-20-34-142-125(132)133)162-103(185)64(2)154-97(180)54-146-123(205)100(71(9)177)174-121(203)86(38-73-25-14-11-15-26-73)161-98(181)53-144-96(179)52-145-111(193)80(129)37-72-23-12-10-13-24-72/h10-15,23-26,46-51,57-71,80-94,100,176-177H,16-22,27-45,52-56,127-129H2,1-9H3,(H2,130,183)(H2,131,184)(H,136,147)(H,137,148)(H,138,149)(H,139,150)(H,140,151)(H,141,152)(H,144,179)(H,145,193)(H,146,205)(H,153,178)(H,154,180)(H,155,199)(H,156,198)(H,157,201)(H,158,200)(H,159,202)(H,160,204)(H,161,181)(H,162,185)(H,163,187)(H,164,194)(H,165,195)(H,166,188)(H,167,186)(H,168,190)(H,169,189)(H,170,192)(H,171,191)(H,172,196)(H,173,197)(H,174,203)(H4,132,133,142)(H4,134,135,143)/t63-,64-,65-,66-,67-,68-,69-,70-,71+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94?,100-/m0/s1

Standard InChI Key:  YLFDYODJKVVLFU-HGUPQZESSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4791156

    ---

Associated Targets(Human)

OPRL1 Tchem Nociceptin receptor (3823 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: 2916.26Molecular Weight (Monoisotopic): 2914.4283AlogP: ┄#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. Pacifico S,Ferrari F,Albanese V,Marzola E,Neto JA,Ruzza C,Calò G,Preti D,Guerrini R.  (2020)  Biased Agonism at Nociceptin/Orphanin FQ Receptors: A Structure Activity Study on N/OFQ(1-13)-NH.,  63  (19.0): [PMID:32901477] [10.1021/acs.jmedchem.9b02057]

Source

Source(1):

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