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(3S,6S,9S,12S,15S,18S,21S)-21-((S)-2-((2S,3R)-2-((S)-2-((4R,10R)-10-((S)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-3-hydroxypropanamido)-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carboxamido)-3-phenylpropanamido)-3-hydroxybutanamido)-3-hydroxypropanamido)-6-(3-amino-3-oxopropyl)-3-((2S,5S,8S,11S,14S,17S,20S,23S,26S,32S,35S)-14,26-bis(3-amino-3-oxopropyl)-35-carbamoyl-8,17-bis(3-guanidinopropyl)-1-hydroxy-11,20,23,32-tetraisobutyl-5,36-dimethyl-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-4,7,10,13,16,19,22,25,28,31,34-undecaazaheptatriacontan-2-ylcarbamoyl)-12-(3-guanidinopropyl)-18-(4-hydroxybenzyl)-15-(hydroxymethyl)-9-isobutyl-5,8,11,14,17,20-hexaoxo-4,7,10,13,16,19-hexaazatetracosane-1,24-dioic acid

main product photo

ID: ALA1256312

PubChem CID: 52948787

Max Phase: Preclinical

Molecular Formula: C130H210N42O40S2

Molecular Weight: 3065.50

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)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)NCC(=O)N1)[C@@H](C)O)C(=O)N[C@H](C(N)=O)C(C)C

Standard InChI:  InChI=1S/C130H210N42O40S2/c1-60(2)41-80(120(205)171-101(65(11)12)103(135)188)150-97(182)51-146-106(191)76(30-34-94(132)179)155-114(199)83(44-63(7)8)162-117(202)84(45-64(9)10)161-109(194)74(24-19-39-144-129(138)139)153-111(196)77(31-35-95(133)180)156-115(200)81(42-61(3)4)159-108(193)73(23-18-38-143-128(136)137)152-104(189)66(13)149-122(207)88(53-173)167-119(204)87(49-100(186)187)165-112(197)78(32-36-96(134)181)157-116(201)82(43-62(5)6)160-110(195)75(25-20-40-145-130(140)141)154-123(208)90(55-175)168-118(203)85(47-69-26-28-71(178)29-27-69)163-113(198)79(33-37-99(184)185)158-124(209)91(56-176)169-127(212)102(67(14)177)172-121(206)86(46-68-21-16-15-17-22-68)164-126(211)93-58-214-213-57-92(107(192)147-52-98(183)151-93)170-125(210)89(54-174)166-105(190)72(131)48-70-50-142-59-148-70/h15-17,21-22,26-29,50,59-67,72-93,101-102,173-178H,18-20,23-25,30-49,51-58,131H2,1-14H3,(H2,132,179)(H2,133,180)(H2,134,181)(H2,135,188)(H,142,148)(H,146,191)(H,147,192)(H,149,207)(H,150,182)(H,151,183)(H,152,189)(H,153,196)(H,154,208)(H,155,199)(H,156,200)(H,157,201)(H,158,209)(H,159,193)(H,160,195)(H,161,194)(H,162,202)(H,163,198)(H,164,211)(H,165,197)(H,166,190)(H,167,204)(H,168,203)(H,169,212)(H,170,210)(H,171,205)(H,172,206)(H,184,185)(H,186,187)(H4,136,137,143)(H4,138,139,144)(H4,140,141,145)/t66-,67+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,101-,102-/m0/s1

Standard InChI Key:  IUCVOMUTBMTTOB-IFJAOXJTSA-N

Molfile:  

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M  END

Associated Targets(Human)

SCTR Tclin Secretin receptor (10 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: 3065.50Molecular Weight (Monoisotopic): 3063.5131AlogP: ┄#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. Dong M, Pinon DI, Bordner AJ, Miller LJ..  (2010)  Elucidation of the active conformation of the amino terminus of receptor-bound secretin using intramolecular disulfide bond constraints.,  20  (20): [PMID:20813522] [10.1016/j.bmcl.2010.08.062]

Source

Source(1):

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