(S)-N1-((S)-1,6-diamino-1-imino-7,16-dioxo-2,8,13,17-tetraazadocosan-22-yl)-2-(2-(2,4-dihydroxyphenyl)acetamido)succinamide

ID: ALA2178917

Cas Number: 107288-22-2

PubChem CID: 184814

Max Phase: Preclinical

Molecular Formula: C30H52N10O7

Molecular Weight: 664.81

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Synonyms: Nephila spider toxin 3 | 107288-22-2|Neurotoxin 3 (Nephila maculata)|CHEMBL2178917|(2S)-N-[5-[3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide|NSTX-3|Nephila spider toxin 3|DTXSID50910281|BDBM50399433|N~1~-(17,22-Diamino-7,16-dihydroxy-22-imino-6,10,15,21-tetraazadocosa-6,15-dien-1-yl)-2-{[2-(2,4-dihydroxyphenyl)-1-hydroxyethylidene]amino}butanediimidic acid

Canonical SMILES: N=C(N)NCCC[C@H](N)C(=O)NCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O

Standard InChI: InChI=1S/C30H52N10O7/c31-22(7-6-15-39-30(33)34)28(46)37-14-5-4-11-35-16-10-26(44)36-12-2-1-3-13-38-29(47)23(19-25(32)43)40-27(45)17-20-8-9-21(41)18-24(20)42/h8-9,18,22-23,35,41-42H,1-7,10-17,19,31H2,(H2,32,43)(H,36,44)(H,37,46)(H,38,47)(H,40,45)(H4,33,34,39)/t22-,23-/m0/s1

Standard InChI Key: FWMLZLXWSGWYGY-GOTSBHOMSA-N

Molfile:

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M  END

Associated Targets(non-human)

Grik1 Glutamate receptor ionotropic kainate 1 (319 Activities)

Discover Target: Grik1

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

Gria1 Glutamate receptor ionotropic, AMPA 1 (398 Activities)

Discover Target: Gria1

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

Grin2a Glutamate [NMDA] receptor subunit epsilon 1 (165 Activities)

Discover Target: Grin2a

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

Natural Product: Yes	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 664.81	Molecular Weight (Monoisotopic): 664.4020	AlogP: -2.13	#Rotatable Bonds: 25
Polar Surface Area: 299.90	Molecular Species: BASE	HBA: 10	HBD: 12
#RO5 Violations: 2	HBA (Lipinski): 17	HBD (Lipinski): 15	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 8.98	CX Basic pKa: 12.10	CX LogP: -4.05	CX LogD: -8.22
Aromatic Rings: 1	Heavy Atoms: 47	QED Weighted: 0.03	Np Likeness Score: 0.17

References

1. Lucas S, Poulsen MH, Nørager NG, Barslund AF, Bach TB, Kristensen AS, Strømgaard K.. (2012) General synthesis of β-alanine-containing spider polyamine toxins and discovery of nephila polyamine toxins 1 and 8 as highly potent inhibitors of ionotropic glutamate receptors., 55 (22): [PMID:23092360] [10.1021/jm301255m]

(S)-N1-((S)-1,6-diamino-1-imino-7,16-dioxo-2,8,13,17-tetraazadocosan-22-yl)-2-(2-(2,4-dihydroxyphenyl)acetamido)succinamide

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source