(S)-N1-((6S,12S)-1,6-Diamino-1-imino-12-methyl-7,10,13,22-tetraoxo-2,8,11,14,19,23-hexaazaoctacosan-28-yl)-2-(2-(2,4-dihydroxyphenyl)acetamido)succinamide

ID: ALA2178918

PubChem CID: 14580646

Max Phase: Preclinical

Molecular Formula: C35H60N12O9

Molecular Weight: 792.94

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

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

Standard InChI: InChI=1S/C35H60N12O9/c1-22(46-31(53)21-45-33(55)25(36)8-7-16-44-35(38)39)32(54)42-15-6-5-12-40-17-11-29(51)41-13-3-2-4-14-43-34(56)26(20-28(37)50)47-30(52)18-23-9-10-24(48)19-27(23)49/h9-10,19,22,25-26,40,48-49H,2-8,11-18,20-21,36H2,1H3,(H2,37,50)(H,41,51)(H,42,54)(H,43,56)(H,45,55)(H,46,53)(H,47,52)(H4,38,39,44)/t22-,25-,26-/m0/s1

Standard InChI Key: DNTNLKHZOXOWHR-HRNNMHKYSA-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: 792.94	Molecular Weight (Monoisotopic): 792.4606	AlogP: -3.51	#Rotatable Bonds: 29
Polar Surface Area: 358.10	Molecular Species: BASE	HBA: 12	HBD: 14
#RO5 Violations: 3	HBA (Lipinski): 21	HBD (Lipinski): 17	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 8.98	CX Basic pKa: 11.99	CX LogP: -5.69	CX LogD: -9.63
Aromatic Rings: 1	Heavy Atoms: 56	QED Weighted: 0.02	Np Likeness Score: 0.01

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-((6S,12S)-1,6-Diamino-1-imino-12-methyl-7,10,13,22-tetraoxo-2,8,11,14,19,23-hexaazaoctacosan-28-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