2-((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)-30-carbamoyl-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]tridecaazacyclotetratetracontin-24-yl)acetic acid

ID: ALA5181935

PubChem CID: 168273432

Max Phase: Preclinical

Molecular Formula: C65H93N23O24S4

Molecular Weight: 1708.86

Associated Items:

Bioactivity Summary Target Summary Assay Summary

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(N)=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/C65H93N23O24S4/c1-27-52(99)74-28(2)53(100)79-35(15-46(68)92)58(105)81-36(16-47(69)93)57(104)78-33(10-11-45(67)91)55(102)82-37(17-50(96)97)59(106)80-34(13-30-6-8-32(90)9-7-30)56(103)85-40(51(70)98)22-113-115-25-43-63(110)84-39(21-89)60(107)83-38(14-31-19-71-26-73-31)65(112)88-12-4-5-44(88)64(111)76-29(3)54(101)86-42(61(108)75-27)24-116-114-23-41(62(109)87-43)77-49(95)20-72-48(94)18-66/h6-9,19,26-29,33-44,89-90H,4-5,10-18,20-25,66H2,1-3H3,(H2,67,91)(H2,68,92)(H2,69,93)(H2,70,98)(H,71,73)(H,72,94)(H,74,99)(H,75,108)(H,76,111)(H,77,95)(H,78,104)(H,79,100)(H,80,106)(H,81,105)(H,82,102)(H,83,107)(H,84,110)(H,85,103)(H,86,101)(H,87,109)(H,96,97)/t27-,28-,29-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1

Standard InChI Key: FCPOHOGMLPVMKM-AOALLVCUSA-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: 1708.86	Molecular Weight (Monoisotopic): 1707.5647	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