2-((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)-17-carbamoyl-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]tridecaazacyclotetratetracontin-23-yl)acetic acid

ID: ALA5178267

PubChem CID: 168277411

Max Phase: Preclinical

Molecular Formula: C65H95N19O25S5

Molecular Weight: 1702.92

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(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)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/C65H95N19O25S5/c1-29(2)18-37-63(103)84-17-7-10-46(84)65(105)83-16-6-9-45(83)62(102)81-42-27-113-111-26-41(72-49(88)23-66)59(99)80-43(60(100)78-39(24-85)57(97)76-37)28-112-110-25-40(51(69)91)79-54(94)34(19-32-11-13-33(14-12-32)109-114(106,107)108)74-56(96)36(22-50(89)90)75-61(101)44-8-5-15-82(44)64(104)38(21-48(68)87)77-55(95)35(20-47(67)86)73-53(93)31(4)70-52(92)30(3)71-58(42)98/h11-14,29-31,34-46,85H,5-10,15-28,66H2,1-4H3,(H2,67,86)(H2,68,87)(H2,69,91)(H,70,92)(H,71,98)(H,72,88)(H,73,93)(H,74,96)(H,75,101)(H,76,97)(H,77,95)(H,78,100)(H,79,94)(H,80,99)(H,81,102)(H,89,90)(H,106,107,108)/t30-,31-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1

Standard InChI Key: SKKNCIZNJFJOGY-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: 1702.92	Molecular Weight (Monoisotopic): 1701.5350	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