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(6S,12S,18S,43S)-43-((trans)-4-(acetamidomethyl)cyclohexanecarboxamido)-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-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

main product photo

ID: ALA4067577

PubChem CID: 137633990

Max Phase: Preclinical

Molecular Formula: C82H131N19O22

Molecular Weight: 1735.06

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:  CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)C(C)(Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)[C@H]1CC[C@H](CNC(C)=O)CC1)C(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC(N)=O)C(=O)O

Standard InChI:  InChI=1S/C82H131N19O22/c1-7-8-19-58(71(109)96-60(21-13-33-90-80(84)85)76(114)101-37-14-22-65(101)75(113)95-59(20-12-34-91-81(86)87-6)72(110)98-64(78(117)118)46-66(83)104)94-73(111)62(44-51(2)3)99-79(119)82(5,47-54-17-10-9-11-18-54)100-74(112)63(45-53-25-29-57(103)30-26-53)93-69(107)50-123-49-68(106)89-36-16-39-121-41-43-122-42-40-120-38-15-35-88-67(105)32-31-61(77(115)116)97-70(108)56-27-23-55(24-28-56)48-92-52(4)102/h9-11,17-18,25-26,29-30,51,55-56,58-65,103H,7-8,12-16,19-24,27-28,31-50H2,1-6H3,(H2,83,104)(H,88,105)(H,89,106)(H,92,102)(H,93,107)(H,94,111)(H,95,113)(H,96,109)(H,97,108)(H,98,110)(H,99,119)(H,100,112)(H,115,116)(H,117,118)(H4,84,85,90)(H3,86,87,91)/t55-,56-,58?,59-,60-,61-,62-,63-,64-,65-,82?/m0/s1

Standard InChI Key:  ONBVKLTUVXERKS-UOBYWILFSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4067577

    ---

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)

Nmur1 Neuromedin-U receptor 1 (52 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Nmur2 Neuromedin-U receptor 2 (56 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: 1735.06Molecular Weight (Monoisotopic): 1733.9716AlogP: ┄#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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