2-((6S,12R,17R,20S,23S,25aS,31S,34S,37S,40S,43R,46S,48aS,53R)-6-((1H-imidazol-5-yl)methyl)-31,34-bis(2-amino-2-oxoethyl)-53-(2-aminoacetamido)-9-(aminomethyl)-20-((S)-sec-butyl)-17-carbamoyl-40-(hydroxymethyl)-37-isopropyl-46-methyl-5,8,11,19,22,25,30,33,36,39,42,45,48,54-tetradecaoxohexatetracontahydro-12,43-(epiminopropanodithiomethano)dipyrrolo[2,1-h<sub>1</sub>:2',1'-m][1,2,5,8,11,14,17,20,23,26,29,32,35,38,41]dithiatridecaazacyclotetratetracontin-23-yl)acetic acid

ID: ALA5203781

PubChem CID: 168293547

Max Phase: Preclinical

Molecular Formula: C62H96N22O21S4

Molecular Weight: 1613.85

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)NC(CN)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/C62H96N22O21S4/c1-6-27(4)47-60(103)78-36(48(67)91)21-106-108-24-39-55(98)76-34(17-63)52(95)74-32(13-29-19-68-25-69-29)61(104)83-11-7-9-40(83)57(100)70-28(5)49(92)79-38(23-109-107-22-37(54(97)80-39)71-44(88)18-64)56(99)77-35(20-85)53(96)81-46(26(2)3)59(102)73-30(14-42(65)86)50(93)75-33(15-43(66)87)62(105)84-12-8-10-41(84)58(101)72-31(16-45(89)90)51(94)82-47/h19,25-28,30-41,46-47,85H,6-18,20-24,63-64H2,1-5H3,(H2,65,86)(H2,66,87)(H2,67,91)(H,68,69)(H,70,100)(H,71,88)(H,72,101)(H,73,102)(H,74,95)(H,75,93)(H,76,98)(H,77,99)(H,78,103)(H,79,92)(H,80,97)(H,81,96)(H,82,94)(H,89,90)/t27-,28-,30-,31-,32-,33-,34?,35-,36-,37-,38-,39-,40-,41-,46-,47-/m0/s1

Standard InChI Key: XTMVSVQIYRTKIW-PVJUYUROSA-N

Molfile:

 
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M  END

Associated Targets(Human)

CHRNB2 Tclin Neuronal acetylcholine receptor; alpha3/beta2 (155 Activities)

Discover Target: CHRNB2

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

CHRNA9 Tchem Neuronal acetylcholine receptor; alpha9/alpha10 (227 Activities)

Discover Target: CHRNA9

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

CHRNB2 Tclin Neuronal acetylcholine receptor; alpha4/beta2 (3972 Activities)

Discover Target: CHRNB2

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

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

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: 1613.85	Molecular Weight (Monoisotopic): 1612.6003	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. Liang J, Tae HS, Zhao Z, Li X, Zhang J, Chen S, Jiang T, Adams DJ, Yu R.. (2022) Mechanism of Action and Structure-Activity Relationship of α-Conotoxin Mr1.1 at the Human α9α10 Nicotinic Acetylcholine Receptor., 65 (24.0): [PMID:36137181] [10.1021/acs.jmedchem.2c00494]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source