[125I]-(2S)-N1-((2S,5S,8S,15S,18S)-15-((1H-imidazol-5-yl)methyl)-18-benzyl-21-carbamoyl-1-(1H-indol-3-yl)-8-isopropyl-5-methyl-3,6,9,13,16,19-hexaoxo-4,7,10,14,17,20-hexaazapentacosan-2-yl)-2-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)pentanediamide

ID: ALA3961428

Chembl Id: CHEMBL3961428

PubChem CID: 134156193

Max Phase: Preclinical

Molecular Formula: C57H76N14O11

Molecular Weight: 1133.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C57H76N14O11/c1-5-6-15-42(50(60)75)67-55(80)44(26-34-12-8-7-9-13-34)69-56(81)46(28-37-30-61-31-64-37)66-48(74)23-24-62-57(82)49(32(2)3)71-51(76)33(4)65-54(79)45(27-36-29-63-41-16-11-10-14-39(36)41)70-53(78)43(21-22-47(59)73)68-52(77)40(58)25-35-17-19-38(72)20-18-35/h7-14,16-20,29-33,40,42-46,49,63,72H,5-6,15,21-28,58H2,1-4H3,(H2,59,73)(H2,60,75)(H,61,64)(H,62,82)(H,65,79)(H,66,74)(H,67,80)(H,68,77)(H,69,81)(H,70,78)(H,71,76)/t33-,40-,42?,43-,44-,45-,46-,49-/m0/s1

Standard InChI Key:  GHNLDCGDRKOMDH-SFVQTZLNSA-N

Alternative Forms

1. Parent:

   

   ALA3961428

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Molecule Features

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: 1133.32

Molecular Weight (Monoisotopic): 1132.5818

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References

1.  (2011)  Gastrin releasing peptide compounds, 

Source

Source(1):

• Patent Bioactivity Data