(6S,12S,18S,43S)-1-amino-6-((S)-2-((S)-1-((S)-3-amino-1-carboxy-3-oxopropylamino)-5-(3-methylguanidino)-1-oxopentan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-benzyl-9-butyl-43-((trans)-4-(dodecanamidomethyl)cyclohexanecarboxamido)-18-(4-hydroxybenzyl)-1-imino-12-isobutyl-15-methyl-8,11,14,17,20,24,40-heptaoxo-22,29,32,35-tetraoxa-2,7,10,13,16,19,25,39-octaazatetratetracontan-44-oic acid

ID: ALA4060830

PubChem CID: 137636135

Max Phase: Preclinical

Molecular Formula: C92H151N19O22

Molecular Weight: 1875.33

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCCCCCCCC(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(C)(Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O)CC1

Standard InChI: InChI=1S/C92H151N19O22/c1-7-9-11-12-13-14-15-16-20-32-76(114)102-58-64-33-37-65(38-34-64)80(118)107-70(87(125)126)41-42-77(115)98-45-24-48-130-50-52-132-53-51-131-49-25-46-99-78(116)59-133-60-79(117)103-72(55-62-35-39-66(112)40-36-62)84(122)110-92(5,57-63-26-18-17-19-27-63)89(129)109-71(54-61(3)4)83(121)104-67(28-10-8-2)81(119)106-69(30-22-43-100-90(94)95)86(124)111-47-23-31-74(111)85(123)105-68(29-21-44-101-91(96)97-6)82(120)108-73(88(127)128)56-75(93)113/h17-19,26-27,35-36,39-40,61,64-65,67-74,112H,7-16,20-25,28-34,37-38,41-60H2,1-6H3,(H2,93,113)(H,98,115)(H,99,116)(H,102,114)(H,103,117)(H,104,121)(H,105,123)(H,106,119)(H,107,118)(H,108,120)(H,109,129)(H,110,122)(H,125,126)(H,127,128)(H4,94,95,100)(H3,96,97,101)/t64-,65-,67?,68-,69-,70-,71-,72-,73-,74-,92?/m0/s1

Standard InChI Key: IQEKJQLLVILLTE-PPOGYWQOSA-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: 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: 1875.33	Molecular Weight (Monoisotopic): 1874.1281	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: ┄

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source