(S)-2-((S)-2-((S)-1-((2S,5S,8S,11S,14S)-14-amino-5,11-dibenzyl-2-(3-guanidinopropyl)-15-(4-hydroxyphenyl)-8-isobutyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecane)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)succinamide

ID: ALA3356083

Cas Number: 98395-75-6

PubChem CID: 10351235

Max Phase: Preclinical

Molecular Formula: C54H78N16O10

Molecular Weight: 1111.32

Molecule Type: Protein

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O

Standard InChI: InChI=1S/C54H78N16O10/c1-31(2)26-40(68-50(78)41(28-32-12-5-3-6-13-32)67-46(74)36(55)27-34-19-21-35(71)22-20-34)48(76)69-42(29-33-14-7-4-8-15-33)49(77)65-38(17-10-24-63-54(60)61)52(80)70-25-11-18-43(70)51(79)64-37(16-9-23-62-53(58)59)47(75)66-39(45(57)73)30-44(56)72/h3-8,12-15,19-22,31,36-43,71H,9-11,16-18,23-30,55H2,1-2H3,(H2,56,72)(H2,57,73)(H,64,79)(H,65,77)(H,66,75)(H,67,74)(H,68,78)(H,69,76)(H4,58,59,62)(H4,60,61,63)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1

Standard InChI Key: WBWUFPXBZXKQCJ-AQJXLSMYSA-N

Molfile:

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M  END

Associated Targets(Human)

NMUR1 Tchem Neuromedin-U receptor 1 (374 Activities)

Discover Target: NMUR1

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

NMUR2 Tchem Neuromedin-U receptor 2 (383 Activities)

Discover Target: NMUR2

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

Associated Targets(non-human)

Nmur2 Neuromedin-U receptor 2 (56 Activities)

Discover Target: Nmur2

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

Nmur1 Neuromedin-U receptor 1 (52 Activities)

Discover Target: Nmur1

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: Protein	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: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1111.32	Molecular Weight (Monoisotopic): 1110.6087	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. Takayama K, Mori K, Taketa K, Taguchi A, Yakushiji F, Minamino N, Miyazato M, Kangawa K, Hayashi Y.. (2014) Discovery of selective hexapeptide agonists to human neuromedin U receptors types 1 and 2., 57 (15): [PMID:24999562] [10.1021/jm500599s]
2. Kanematsu-Yamaki Y, Nishizawa N, Kaisho T, Nagai H, Mochida T, Asakawa T, Inooka H, Dote K, Fujita H, Matsumiya K, Hirabayashi H, Sakamoto J, Ohtaki T, Takekawa S, Asami T.. (2017) Potent Body Weight-Lowering Effect of a Neuromedin U Receptor 2-selective PEGylated Peptide., 60 (14): [PMID:28657315] [10.1021/acs.jmedchem.7b00330]
3. Nishizawa N, Kanematsu-Yamaki Y, Funata M, Nagai H, Shimizu A, Fujita H, Sakamoto J, Takekawa S, Asami T.. (2017) A potent neuromedin U receptor 2-selective alkylated peptide., 27 (20): [PMID:28935264] [10.1016/j.bmcl.2017.09.019]
4. De Prins A, Martin C, Van Wanseele Y, Skov LJ, Tömböly C, Tourwé D, Caveliers V, Van Eeckhaut A, Holst B, Rosenkilde MM, Smolders I, Ballet S.. (2018) Development of potent and proteolytically stable human neuromedin U receptor agonists., 144 [PMID:29329072] [10.1016/j.ejmech.2017.12.035]
5. De Prins A, Martin C, Van Wanseele Y, Tömböly C, Tourwé D, Caveliers V, Holst B, Van Eeckhaut A, Rosenkilde MM, Smolders I, Ballet S.. (2018) Synthesis and in Vitro Evaluation of Stabilized and Selective Neuromedin U-1 Receptor Agonists., 9 (5): [PMID:29795766] [10.1021/acsmedchemlett.8b00105]

(S)-2-((S)-2-((S)-1-((2S,5S,8S,11S,14S)-14-amino-5,11-dibenzyl-2-(3-guanidinopropyl)-15-(4-hydroxyphenyl)-8-isobutyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecane)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)succinamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source