(6S,9R,12S,15S,18S)-1-amino-18-((S)-1-((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)-3-(1H-imidazol-5-yl)-1-oxopropan-2-ylcarbamoyl)-6-((S)-1-((2S,5S,8R,11R)-2-(carboxymethyl)-5-(hydroxymethyl)-8,11-bis(mercaptomethyl)-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaheptadecane)pyrrolidine-2-carboxamido)-12-(3-guanidinopropyl)-15-(4-hydroxybenzyl)-1-imino-9-(mercaptomethyl)-7,10,13,16-tetraoxo-2,8,11,14,17-pentaazaicosan-20-oic acid

ID: ALA4762233

PubChem CID: 162659294

Max Phase: Preclinical

Molecular Formula: C75H115N25O25S4

Molecular Weight: 1895.16

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(=O)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)CNC(C)=O)C(=O)N[C@@H](CS)C(N)=O

Standard InChI: InChI=1S/C75H115N25O25S4/c1-4-35(2)58(71(123)95-48(30-126)59(76)111)98-62(114)42(17-18-55(105)106)89-70(122)53-12-7-21-99(53)72(124)45(24-38-27-81-34-85-38)92-64(116)44(25-56(107)108)91-63(115)43(23-37-13-15-39(103)16-14-37)90-60(112)40(9-5-19-82-74(77)78)87-67(119)50(32-128)96-61(113)41(10-6-20-83-75(79)80)88-69(121)52-11-8-22-100(52)73(125)46(26-57(109)110)93-65(117)47(29-101)94-68(120)51(33-129)97-66(118)49(31-127)86-54(104)28-84-36(3)102/h13-16,27,34-35,40-53,58,101,103,126-129H,4-12,17-26,28-33H2,1-3H3,(H2,76,111)(H,81,85)(H,84,102)(H,86,104)(H,87,119)(H,88,121)(H,89,122)(H,90,112)(H,91,115)(H,92,116)(H,93,117)(H,94,120)(H,95,123)(H,96,113)(H,97,118)(H,98,114)(H,105,106)(H,107,108)(H,109,110)(H4,77,78,82)(H4,79,80,83)/t35-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,58-/m0/s1

Standard InChI Key: JXPXSJRYIIVYSJ-HPAWZSKOSA-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: 1895.16	Molecular Weight (Monoisotopic): 1893.7379	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]

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Associated Targets(non-human)

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References

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