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(3S,6S,9S,12S,15S,18S,21S)-21-((S)-2-((4R,7S,10S,13R)-13-((S)-2-((S)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-3-hydroxypropanamido)-3-carboxypropanamido)-7-benzyl-10-((R)-1-hydroxyethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamido)-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: ALA1256313

PubChem CID: 52942725

Max Phase: Preclinical

Molecular Formula: C132H212N42O42S2

Molecular Weight: 3123.53

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]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C

Standard InChI:  InChI=1S/C132H212N42O42S2/c1-60(2)41-80(122(209)173-102(65(11)12)104(137)191)151-98(184)52-148-107(194)76(30-34-95(134)181)155-114(201)83(44-63(7)8)162-117(204)84(45-64(9)10)161-109(196)74(24-19-39-146-131(140)141)153-111(198)77(31-35-96(135)182)156-115(202)81(42-61(3)4)159-108(195)73(23-18-38-145-130(138)139)152-105(192)66(13)150-123(210)89(53-175)168-120(207)87(49-100(187)188)164-112(199)78(32-36-97(136)183)157-116(203)82(43-62(5)6)160-110(197)75(25-20-40-147-132(142)143)154-124(211)91(55-177)169-118(205)85(47-69-26-28-71(180)29-27-69)163-113(200)79(33-37-99(185)186)158-125(212)92(56-178)170-127(214)93-57-217-218-58-94(128(215)174-103(67(14)179)129(216)166-86(119(206)171-93)46-68-21-16-15-17-22-68)172-121(208)88(50-101(189)190)165-126(213)90(54-176)167-106(193)72(133)48-70-51-144-59-149-70/h15-17,21-22,26-29,51,59-67,72-94,102-103,175-180H,18-20,23-25,30-50,52-58,133H2,1-14H3,(H2,134,181)(H2,135,182)(H2,136,183)(H2,137,191)(H,144,149)(H,148,194)(H,150,210)(H,151,184)(H,152,192)(H,153,198)(H,154,211)(H,155,201)(H,156,202)(H,157,203)(H,158,212)(H,159,195)(H,160,197)(H,161,196)(H,162,204)(H,163,200)(H,164,199)(H,165,213)(H,166,216)(H,167,193)(H,168,207)(H,169,205)(H,170,214)(H,171,206)(H,172,208)(H,173,209)(H,174,215)(H,185,186)(H,187,188)(H,189,190)(H4,138,139,145)(H4,140,141,146)(H4,142,143,147)/t66-,67+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,102-,103-/m0/s1

Standard InChI Key:  GZCSBRINWLQGAH-CQXCLMSPSA-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: 3123.53Molecular Weight (Monoisotopic): 3121.5186AlogP: ┄#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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