(6S,9S,12R,17R,20S,23S,25aS,31S,34S,37S,40S,43R,45aS,50aS,55R)-31,34-bis(2-amino-2-oxoethyl)-55-(2-aminoacetamido)-23-(carboxymethyl)-9-(hydroxymethyl)-6-isobutyl-37,40-dimethyl-5,8,11,19,22,25,30,33,36,39,42,45,50,56-tetradecaoxo-20-(4-(sulfooxy)benzyl)hexatetracontahydro-1H,5H-12,43-(epiminopropanodithiomethano)tripyrrolo[2,1-e1:2',1'-h1:2'',1''-m][1,2]dithia[5,8,11,14,17,20,23,26,29,32,35,38,41]tridecaazacyclotetratetracontine-17-carboxylic acid

ID: ALA5180647

PubChem CID: 168277138

Max Phase: Preclinical

Molecular Formula: C65H94N18O26S5

Molecular Weight: 1703.90

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]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H](C(=O)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)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O

Standard InChI: InChI=1S/C65H94N18O26S5/c1-29(2)18-37-62(101)83-17-7-10-46(83)64(103)82-16-6-9-45(82)61(100)79-41-26-111-110-25-40(71-49(87)23-66)58(97)78-42(59(98)77-39(24-84)56(95)75-37)27-112-113-28-43(65(104)105)80-53(92)34(19-32-11-13-33(14-12-32)109-114(106,107)108)73-55(94)36(22-50(88)89)74-60(99)44-8-5-15-81(44)63(102)38(21-48(68)86)76-54(93)35(20-47(67)85)72-52(91)31(4)69-51(90)30(3)70-57(41)96/h11-14,29-31,34-46,84H,5-10,15-28,66H2,1-4H3,(H2,67,85)(H2,68,86)(H,69,90)(H,70,96)(H,71,87)(H,72,91)(H,73,94)(H,74,99)(H,75,95)(H,76,93)(H,77,98)(H,78,97)(H,79,100)(H,80,92)(H,88,89)(H,104,105)(H,106,107,108)/t30-,31-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1

Standard InChI Key: KOPYHKFVEZWFDV-MVPSLEAZSA-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: 1703.90	Molecular Weight (Monoisotopic): 1702.5190	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