ID: ALA5092179

PubChem CID: 166632116

Max Phase: Preclinical

Molecular Formula: C65H93N23O27S5

Molecular Weight: 1788.93

Molecule Type: Unknown

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(OS(=O)(=O)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/C65H93N23O27S5/c1-27-52(98)74-28(2)53(99)79-35(15-46(68)91)58(104)81-36(16-47(69)92)57(103)78-33(10-11-45(67)90)55(101)82-37(17-50(95)96)59(105)80-34(13-30-6-8-32(9-7-30)115-120(112,113)114)56(102)85-40(51(70)97)22-116-118-25-43-63(109)84-39(21-89)60(106)83-38(14-31-19-71-26-73-31)65(111)88-12-4-5-44(88)64(110)76-29(3)54(100)86-42(61(107)75-27)24-119-117-23-41(62(108)87-43)77-49(94)20-72-48(93)18-66/h6-9,19,26-29,33-44,89H,4-5,10-18,20-25,66H2,1-3H3,(H2,67,90)(H2,68,91)(H2,69,92)(H2,70,97)(H,71,73)(H,72,93)(H,74,98)(H,75,107)(H,76,110)(H,77,94)(H,78,103)(H,79,99)(H,80,105)(H,81,104)(H,82,101)(H,83,106)(H,84,109)(H,85,102)(H,86,100)(H,87,108)(H,95,96)(H,112,113,114)/t27-,28-,29-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1

Standard InChI Key: ZLHFLGRXDMPWCU-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

Associated Targets(non-human)

Chrna7 Neuronal acetylcholine receptor protein alpha-7 subunit (3047 Activities)

Discover Target: Chrna7

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

Chrna3 Neuronal acetylcholine receptor; alpha3/beta2 (421 Activities)

Discover Target: Chrna3

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

Acetylcholine-binding protein (240 Activities)

Explore this target

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: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1788.93	Molecular Weight (Monoisotopic): 1787.5215	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. Wang S, Zhu X, Zhangsun M, Wu Y, Yu J, Harvey PJ, Kaas Q, Zhangsun D, Craik DJ, Luo S.. (2021) Engineered Conotoxin Differentially Blocks and Discriminates Rat and Human α7 Nicotinic Acetylcholine Receptors., 64 (9.0): [PMID:33902275] [10.1021/acs.jmedchem.0c02079]
2. 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