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N-[(3beta,5beta)-3-[[[[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]acetyl]amino]-12,24-dioxocholan-24-yl]-L-glutaminyl-L-tryptophyl-L-alanyl-L-valylglycyl-L-histidyl-L-leucyl-L-methioninamide

main product photo

ID: ALA3978233

PubChem CID: 87217658

Max Phase: Preclinical

Molecular Formula: C85H131N19O19S

Molecular Weight: 1755.16

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NC(=O)CNC(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)CC[C@]4(C)[C@H]3CC(=O)[C@]12C)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C85H131N19O19S/c1-48(2)34-64(81(121)97-62(77(87)117)23-33-124-9)98-82(122)66(37-55-40-88-47-92-55)96-71(109)42-91-83(123)76(49(3)4)100-78(118)51(6)93-80(120)65(35-52-39-89-61-13-11-10-12-56(52)61)99-79(119)63(19-20-68(86)106)95-69(107)21-14-50(5)58-17-18-59-57-16-15-53-36-54(22-24-84(53,7)60(57)38-67(105)85(58,59)8)94-70(108)41-90-72(110)43-101-25-27-102(44-73(111)112)29-31-104(46-75(115)116)32-30-103(28-26-101)45-74(113)114/h10-13,39-40,47-51,53-54,57-60,62-66,76,89H,14-38,41-46H2,1-9H3,(H2,86,106)(H2,87,117)(H,88,92)(H,90,110)(H,91,123)(H,93,120)(H,94,108)(H,95,107)(H,96,109)(H,97,121)(H,98,122)(H,99,119)(H,100,118)(H,111,112)(H,113,114)(H,115,116)/t50-,51+,53-,54+,57+,58-,59+,60+,62+,63+,64+,65+,66+,76+,84+,85-/m1/s1

Standard InChI Key:  DCTUWJWPBYIYMK-KXOAHDAXSA-N

Molfile:  

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M  END

Associated Targets(Human)

GRPR Tchem Gastrin releasing peptide receptor (289 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Nmbr Neuromedin B receptor (51 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: 1755.16Molecular Weight (Monoisotopic): 1753.9589AlogP: ┄#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.  (2011)  Gastrin releasing peptide compounds, 

Source

Source(1):

🔙[Back to Compounds]
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