(2S,5S,8S,11S,14S,17S,20S)-14-((1H-indol-3-yl)methyl)-20-amino-1-((S)-2-((S)-5-amino-1-((S)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-1,5-dioxopentan-2-ylcarbamoyl)pyrrolidin-1-yl)-17-(4-hydroxybenzyl)-11-(hydroxymethyl)-8-isobutyl-2,5-dimethyl-1,4,7,10,13,16,19-heptaoxo-3,6,9,12,15,18-hexaazatricosan-23-oic acid

ID: ALA3786309

Chembl Id: CHEMBL3786309

PubChem CID: 101493753

Max Phase: Preclinical

Molecular Formula: C65H91N17O16

Molecular Weight: 1366.55

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C65H91N17O16/c1-34(2)28-47(79-62(96)50(33-83)81-61(95)49(31-39-32-72-43-15-9-8-14-41(39)43)80-60(94)48(30-38-18-20-40(84)21-19-38)78-56(90)42(66)22-25-53(86)87)59(93)73-35(3)55(89)74-36(4)64(98)82-27-11-17-51(82)63(97)76-45(23-24-52(67)85)58(92)75-44(16-10-26-71-65(69)70)57(91)77-46(54(68)88)29-37-12-6-5-7-13-37/h5-9,12-15,18-21,32,34-36,42,44-51,72,83-84H,10-11,16-17,22-31,33,66H2,1-4H3,(H2,67,85)(H2,68,88)(H,73,93)(H,74,89)(H,75,92)(H,76,97)(H,77,91)(H,78,90)(H,79,96)(H,80,94)(H,81,95)(H,86,87)(H4,69,70,71)/t35-,36-,42-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1

Standard InChI Key:  JGHPDOKJMQTPSY-NNVBHMPUSA-N

Alternative Forms

1. Parent:

   

   ALA3786309

   H-Glu-Tyr-Trp-Ser-Leu-Ala-Ala-Pro-Gln-Arg-Phe-NH2

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1366.55

Molecular Weight (Monoisotopic): 1365.6830

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References

1. Keller M, Kuhn KK, Einsiedel J, Hübner H, Biselli S, Mollereau C, Wifling D, Svobodová J, Bernhardt G, Cabrele C, Vanderheyden PM, Gmeiner P, Buschauer A..  (2016)  Mimicking of Arginine by Functionalized N(ω)-Carbamoylated Arginine As a New Broadly Applicable Approach to Labeled Bioactive Peptides: High Affinity Angiotensin, Neuropeptide Y, Neuropeptide FF, and Neurotensin Receptor Ligands As Examples.,  59  (5): [PMID:26824643] [10.1021/acs.jmedchem.5b01495]

2. Keller M, Kuhn KK, Einsiedel J, Hübner H, Biselli S, Mollereau C, Wifling D, Svobodová J, Bernhardt G, Cabrele C, Vanderheyden PM, Gmeiner P, Buschauer A..  (2016)  Mimicking of Arginine by Functionalized N(ω)-Carbamoylated Arginine As a New Broadly Applicable Approach to Labeled Bioactive Peptides: High Affinity Angiotensin, Neuropeptide Y, Neuropeptide FF, and Neurotensin Receptor Ligands As Examples.,  59  (5): [PMID:26824643] [10.1021/acs.jmedchem.5b01495]

Source

Source(1):

• Scientific Literature