cyclo-[L-phenylalanyl-S-(acetyl-L-diaminopropionyl-L-4-aminophenylalanyl-L-cysteinyl-L-threonyl-L-serine)-N-methyl-L-homocysteinyl-L-tyrosinyl-D-tryptophanyl-L-lysinyl-L-threoninyl]

ID: ALA437296

Chembl Id: CHEMBL437296

PubChem CID: 44420802

Max Phase: Preclinical

Molecular Formula: C68H91N15O17S2

Molecular Weight: 1454.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](O)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@@H](N)CNC(=O)CSCC[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C)C(=O)N[C@@H](CO)C(=O)O

Standard InChI:  InChI=1S/C68H91N15O17S2/c1-36(85)56-65(96)78-51(29-38-11-5-4-6-12-38)67(98)83(3)54(64(95)77-49(28-40-18-22-43(87)23-19-40)60(91)76-50(30-41-31-72-46-14-8-7-13-44(41)46)62(93)74-47(59(90)81-56)15-9-10-25-69)24-26-102-35-55(88)73-32-45(71)58(89)75-48(27-39-16-20-42(70)21-17-39)61(92)80-53(34-101)63(94)82-57(37(2)86)66(97)79-52(33-84)68(99)100/h4-8,11-14,16-23,31,36-37,45,47-54,56-57,72,84-87,101H,9-10,15,24-30,32-35,69-71H2,1-3H3,(H,73,88)(H,74,93)(H,75,89)(H,76,91)(H,77,95)(H,78,96)(H,79,97)(H,80,92)(H,81,90)(H,82,94)(H,99,100)/t36-,37-,45+,47+,48+,49+,50+,51+,52+,53+,54-,56+,57+/m1/s1

Standard InChI Key:  MSEDBHSIUXXZNP-KCLFIDLPSA-N

Alternative Forms

1. Parent:

   

   ALA437296

   (2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-[[2-[2-[(2R,5S,8S,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec

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: 1454.70

Molecular Weight (Monoisotopic): 1453.6159

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References

1. Cyr JE, Pearson DA, Wilson DM, Nelson CA, Guaraldi M, Azure MT, Lister-James J, Dinkelborg LM, Dean RT..  (2007)  Somatostatin receptor-binding peptides suitable for tumor radiotherapy with Re-188 or Re-186. Chemistry and initial biological studies.,  50  (6): [PMID:17315859] [10.1021/jm061290i]

Source

Source(1):

• Scientific Literature