(3S,6R,9S,12S,15S,18S,21S,24S,27S,30R,35R,38S,41S,46aS,49R)-41-((1H-imidazol-5-yl)methyl)-15,18-bis(2-amino-2-oxoethyl)-21-(3-amino-3-oxopropyl)-49-(2-(2-aminoacetamido)acetamido)-24-(carboxymethyl)-27-(4-hydroxybenzyl)-38-(hydroxymethyl)-3,9,12-trimethyl-1,4,7,10,13,16,19,22,25,28,36,39,42,48-tetradecaoxodotetracontahydro-1H,34H-35,6-(epiminopropanodithiomethano)pyrrolo[2,1-h1][1,2]dithia[5,8,11,14,17,20,23,26,29,32,35,38,41]tridecaazacyclotetratetracontine-30-carboxylic acid

ID: ALA5178812

PubChem CID: 168274236

Max Phase: Preclinical

Molecular Formula: C65H92N22O25S4

Molecular Weight: 1709.85

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CNC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2

Standard InChI:  InChI=1S/C65H92N22O25S4/c1-27-51(97)73-28(2)52(98)78-35(15-46(68)91)57(103)80-36(16-47(69)92)56(102)77-33(10-11-45(67)90)54(100)81-37(17-50(95)96)58(104)79-34(13-30-6-8-32(89)9-7-30)55(101)86-43(65(111)112)25-116-115-24-42-62(108)83-39(21-88)59(105)82-38(14-31-19-70-26-72-31)64(110)87-12-4-5-44(87)63(109)75-29(3)53(99)84-41(60(106)74-27)23-114-113-22-40(61(107)85-42)76-49(94)20-71-48(93)18-66/h6-9,19,26-29,33-44,88-89H,4-5,10-18,20-25,66H2,1-3H3,(H2,67,90)(H2,68,91)(H2,69,92)(H,70,72)(H,71,93)(H,73,97)(H,74,106)(H,75,109)(H,76,94)(H,77,102)(H,78,98)(H,79,104)(H,80,103)(H,81,100)(H,82,105)(H,83,108)(H,84,99)(H,85,107)(H,86,101)(H,95,96)(H,111,112)/t27-,28-,29-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1

Standard InChI Key:  AHIRDGCEOYBHQQ-AOALLVCUSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5178812

    ---

Associated Targets(Human)

CHRNA7 Tchem Neuronal acetylcholine receptor protein alpha-7 subunit (3524 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CHRNB4 Tclin Neuronal acetylcholine receptor; alpha3/beta4 (2283 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Acetylcholine-binding protein (240 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 1709.85Molecular Weight (Monoisotopic): 1708.5487AlogP: #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. Ho TNT, Lee HS, Swaminathan S, Goodwin L, Rai N, Ushay B, Lewis RJ, Rosengren KJ, Conibear AC..  (2021)  Posttranslational modifications of α-conotoxins: sulfotyrosine and C-terminal amidation stabilise structures and increase acetylcholine receptor binding.,  12  (9.0): [PMID:34671739] [10.1039/D1MD00182E]

Source