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

ID: ALA4097408

PubChem CID: 137660608

Max Phase: Preclinical

Molecular Formula: C101H155N19O22

Molecular Weight: 1987.46

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: CCCCCCCCCCCCCCCC(=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)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O)CC1

Standard InChI: InChI=1S/C101H155N19O22/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-34-86(123)111-64-70-35-41-73(42-36-70)90(127)115-78(98(135)136)45-46-87(124)107-49-25-52-139-54-56-141-57-55-140-53-26-50-108-88(125)65-142-66-89(126)112-80(61-69-38-43-75(121)44-39-69)93(130)118-82(62-71-37-40-72-29-20-21-30-74(72)59-71)95(132)116-79(58-67(2)3)92(129)117-81(60-68-27-17-16-18-28-68)94(131)114-77(32-23-48-110-101(105)106)97(134)120-51-24-33-84(120)96(133)113-76(31-22-47-109-100(103)104)91(128)119-83(99(137)138)63-85(102)122/h16-18,20-21,27-30,37-40,43-44,59,67,70,73,76-84,121H,4-15,19,22-26,31-36,41-42,45-58,60-66H2,1-3H3,(H2,102,122)(H,107,124)(H,108,125)(H,111,123)(H,112,126)(H,113,133)(H,114,131)(H,115,127)(H,116,132)(H,117,129)(H,118,130)(H,119,128)(H,135,136)(H,137,138)(H4,103,104,109)(H4,105,106,110)/t70-,73-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m0/s1

Standard InChI Key: KZVAPEDXJIAWSS-KEDSPCRTSA-N

Molfile:

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135134  1  1
134136  2  0
135137  1  0
135141  1  0
137138  1  0
138139  1  0
139140  1  0
140141  1  0
139142  1  6
142  1  1  0
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: 1987.46	Molecular Weight (Monoisotopic): 1986.1594	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