(4R,7R,10S,13S)-13-((S)-2-((6S,9R,12S,15S,18S,21S)-21-((1H-imidazol-5-yl)methyl)-1-amino-18-(2-amino-2-oxoethyl)-22-((S)-2-((S)-1-((2S,3S)-1-((R)-1-amino-3-mercapto-1-oxopropan-2-ylamino)-3-methyl-1-oxopentan-2-ylamino)-4-carboxy-1-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl)-12-(3-guanidinopropyl)-15-(4-hydroxybenzyl)-1-imino-9-(mercaptomethyl)-7,10,13,16,19,22-hexaoxo-2,8,11,14,17,20-hexaazadocosan-6-ylcarbamoyl)pyrrolidine-1-carbonyl)-1-amino-10-(hydroxymethyl)-4,7-bis(mercaptomethyl)-2,5,8,11-tetraoxo-3,6,9,12-tetraazapentadecan-15-oic acid

ID: ALA4785671

PubChem CID: 162667318

Max Phase: Preclinical

Molecular Formula: C73H114N26O23S4

Molecular Weight: 1852.14

Molecule Type: Unknown

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](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(N)=O

Standard InChI: InChI=1S/C73H114N26O23S4/c1-3-34(2)56(69(120)94-46(29-123)57(76)108)97-60(111)40(16-17-54(104)105)88-68(119)51-11-6-20-98(51)70(121)43(23-36-27-81-33-84-36)91-62(113)42(24-52(75)102)90-61(112)41(22-35-12-14-37(101)15-13-35)89-58(109)38(8-4-18-82-72(77)78)86-65(116)48(31-125)95-59(110)39(9-5-19-83-73(79)80)87-67(118)50-10-7-21-99(50)71(122)44(25-55(106)107)92-63(114)45(28-100)93-66(117)49(32-126)96-64(115)47(30-124)85-53(103)26-74/h12-15,27,33-34,38-51,56,100-101,123-126H,3-11,16-26,28-32,74H2,1-2H3,(H2,75,102)(H2,76,108)(H,81,84)(H,85,103)(H,86,116)(H,87,118)(H,88,119)(H,89,109)(H,90,112)(H,91,113)(H,92,114)(H,93,117)(H,94,120)(H,95,110)(H,96,115)(H,97,111)(H,104,105)(H,106,107)(H4,77,78,82)(H4,79,80,83)/t34-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,56-/m0/s1

Standard InChI Key: FVCWZPUAYGZBKU-VMOUUHTRSA-N

Molfile:

 
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M  END

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

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

Chrna9 Nicotinic acetylcholine receptor alpha9/alpha10 (68 Activities)

Discover Target: Chrna9

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: 1852.14	Molecular Weight (Monoisotopic): 1850.7433	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. Cai F,Xu N,Liu Z,Ding R,Yu S,Dong M,Wang S,Shen J,Tae HS,Adams DJ,Zhang X,Dai Q. (2018) Targeting of N-Type Calcium Channels via GABA-Receptor Activation by α-Conotoxin Vc1.1 Variants Displaying Improved Analgesic Activity., 61 (22): [PMID:30358401] [10.1021/acs.jmedchem.8b01343]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source