(S)-2-((S)-2-((R)-1-((S)-3-amino-2-((S)-2-((S)-2-(3-cyclohexylpropanamido)-4-methylpentanamido)-4-methylpentanamido)propanoyl)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)succinamide

ID: ALA4176146

PubChem CID: 145971940

Max Phase: Preclinical

Molecular Formula: C39H70N12O8

Molecular Weight: 835.06

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CN)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/C39H70N12O8/c1-22(2)18-27(46-32(53)15-14-24-10-6-5-7-11-24)35(56)49-28(19-23(3)4)36(57)50-29(21-40)38(59)51-17-9-13-30(51)37(58)47-25(12-8-16-45-39(43)44)34(55)48-26(33(42)54)20-31(41)52/h22-30H,5-21,40H2,1-4H3,(H2,41,52)(H2,42,54)(H,46,53)(H,47,58)(H,48,55)(H,49,56)(H,50,57)(H4,43,44,45)/t25-,26-,27-,28-,29-,30+/m0/s1

Standard InChI Key: GXEWWEPRKCMGJF-NXUCNJKMSA-N

Molfile:

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M  END

Associated Targets(Human)

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

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

Natural Product: No	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: No

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: 835.06	Molecular Weight (Monoisotopic): 834.5440	AlogP: -1.56	#Rotatable Bonds: 25
Polar Surface Area: 339.91	Molecular Species: BASE	HBA: 10	HBD: 11
#RO5 Violations: 2	HBA (Lipinski): 20	HBD (Lipinski): 15	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.81	CX Basic pKa: 11.51	CX LogP: -2.99	CX LogD: -5.41
Aromatic Rings: ┄	Heavy Atoms: 59	QED Weighted: 0.03	Np Likeness Score: -0.09

References

1. 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]

(S)-2-((S)-2-((R)-1-((S)-3-amino-2-((S)-2-((S)-2-(3-cyclohexylpropanamido)-4-methylpentanamido)-4-methylpentanamido)propanoyl)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)succinamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source