2,2'-((6S,9S,12R,17R,20S,23S,25aS,31S,34S,37S,40S,43R,46S,48aS,53R)-31,34,40-tris(2-amino-2-oxoethyl)-53-(2-aminoacetamido)-17-carbamoyl-46-(3-guanidinopropyl)-9-(hydroxymethyl)-37-(2-(methylthio)ethyl)-5,8,11,19,22,25,30,33,36,39,42,45,48,54-tetradecaoxo-20-(4-(sulfooxy)benzyl)tetratetracontahydro-1H,5H-12,43-(epiminopropanodithiomethano)dipyrrolo[2,1-h1:2',1'-m][1,2]dithia[5,8,11,14,17,20,23,26,29,32,35,38,41]tridecaazacyclotetratetracontine-6,23-diyl)diacetic acid

ID: ALA5174461

PubChem CID: 168278029

Max Phase: Preclinical

Molecular Formula: C67H99N23O28S6

Molecular Weight: 1867.06

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CSCC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(OS(=O)(=O)O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=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](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI: InChI=1S/C67H99N23O28S6/c1-119-16-12-32-54(102)80-35(19-47(70)93)57(105)83-37(20-48(71)94)65(113)89-14-4-7-45(89)64(112)82-36(21-50(96)97)58(106)79-33(17-29-8-10-30(11-9-29)118-124(115,116)117)55(103)86-40(52(72)100)25-120-122-28-43-62(110)85-39(24-91)59(107)84-38(22-51(98)99)66(114)90-15-3-6-44(90)63(111)78-31(5-2-13-75-67(73)74)53(101)87-42(61(109)81-34(18-46(69)92)56(104)77-32)27-123-121-26-41(60(108)88-43)76-49(95)23-68/h8-11,31-45,91H,2-7,12-28,68H2,1H3,(H2,69,92)(H2,70,93)(H2,71,94)(H2,72,100)(H,76,95)(H,77,104)(H,78,111)(H,79,106)(H,80,102)(H,81,109)(H,82,112)(H,83,105)(H,84,107)(H,85,110)(H,86,103)(H,87,101)(H,88,108)(H,96,97)(H,98,99)(H4,73,74,75)(H,115,116,117)/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1

Standard InChI Key: DEGGHZFPJGYWCK-HVKKXNSXSA-N

Molfile:

 
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M  END

Associated Targets(Human)

CHRNA7 Tchem Neuronal acetylcholine receptor protein alpha-7 subunit (3524 Activities)

Discover Target: CHRNA7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRNB4 Tclin Neuronal acetylcholine receptor; alpha3/beta4 (2283 Activities)

Discover Target: CHRNB4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1867.06	Molecular Weight (Monoisotopic): 1865.5354	AlogP: ┄	#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]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source