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(S)-4-amino-2-((S)-2-((S)-1-((6S,9S,12S,15S,18S)-1-amino-9-benzyl-21-(4-hexadecylpiperazin-1-yl)-18-(4-hydroxybenzyl)-1-imino-12-isobutyl-15-(naphthalen-2-ylmethyl)-8,11,14,17,20-pentaoxo-2,7,10,13,16,19-hexaazahenicosanecarbonyl)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)-4-oxobutanoic acid

main product photo

ID: ALA4071009

PubChem CID: 137639361

Max Phase: Preclinical

Molecular Formula: C80H121N17O12

Molecular Weight: 1512.96

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:  CCCCCCCCCCCCCCCCN1CCN(CC(=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)CC1

Standard InChI:  InChI=1S/C80H121N17O12/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-41-95-43-45-96(46-44-95)53-70(100)88-64(50-56-34-37-60(98)38-35-56)73(103)93-66(51-57-33-36-58-28-20-21-29-59(58)48-57)75(105)91-63(47-54(2)3)72(102)92-65(49-55-26-18-17-19-27-55)74(104)90-62(31-24-40-87-80(84)85)77(107)97-42-25-32-68(97)76(106)89-61(30-23-39-86-79(82)83)71(101)94-67(78(108)109)52-69(81)99/h17-21,26-29,33-38,48,54,61-68,98H,4-16,22-25,30-32,39-47,49-53H2,1-3H3,(H2,81,99)(H,88,100)(H,89,106)(H,90,104)(H,91,105)(H,92,102)(H,93,103)(H,94,101)(H,108,109)(H4,82,83,86)(H4,84,85,87)/t61-,62-,63-,64-,65-,66-,67-,68-/m0/s1

Standard InChI Key:  AQFGDIWIGFYGGP-PZENOAITSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4071009

    ---

Associated Targets(Human)

NMUR1 Tchem Neuromedin-U receptor 1 (374 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NMUR2 Tchem Neuromedin-U receptor 2 (383 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Nmur2 Neuromedin-U receptor 2 (56 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Nmur1 Neuromedin-U receptor 1 (52 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 1512.96Molecular Weight (Monoisotopic): 1511.9381AlogP: ┄#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. 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]

Source

Source(1):

🔙[Back to Compounds]
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