2-{[9-(4-Amino-butyl)-18-(2-amino-3-phenyl-propionylamino)-15-benzyl-6-(1-hydroxy-ethyl)-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaaza-cyclononadecane-3-carbonyl]-amino}-3-hydroxy-butyric acid

ID: ALA266469

Chembl Id: CHEMBL266469

PubChem CID: 44311889

Max Phase: Preclinical

Molecular Formula: C49H64N10O11S

Molecular Weight: 1001.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](O)[C@H](NC(=O)[C@@H]1CSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)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)N1)C(=O)O

Standard InChI:  InChI=1S/C49H64N10O11S/c1-27(60)40-48(68)57-39(47(67)59-41(28(2)61)49(69)70)26-71-25-38(56-42(62)33(51)21-29-13-5-3-6-14-29)46(66)54-36(22-30-15-7-4-8-16-30)44(64)55-37(23-31-24-52-34-18-10-9-17-32(31)34)45(65)53-35(43(63)58-40)19-11-12-20-50/h3-10,13-18,24,27-28,33,35-41,52,60-61H,11-12,19-23,25-26,50-51H2,1-2H3,(H,53,65)(H,54,66)(H,55,64)(H,56,62)(H,57,68)(H,58,63)(H,59,67)(H,69,70)/t27-,28-,33-,35-,36-,37+,38-,39+,40+,41+/m1/s1

Standard InChI Key:  LFOIRPWSTKRJFG-MNTGUQQXSA-N

Alternative Forms

1. Parent:

   

   ALA266469

   2-{[9-(4-Amino-butyl)-18-(2-amino-3-phenyl-propionylamino)-15-benzyl-6-(1-hydroxy-ethyl)-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaaza-cyclononadecane-3-carbonyl]-amino}-3-hydroxy-butyric acid

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: 1001.18

Molecular Weight (Monoisotopic): 1000.4477

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References

1. Osapay G, Prokai L, Kim HS, Medzihradszky KF, Coy DH, Liapakis G, Reisine T, Melacini G, Zhu Q, Wang SH, Mattern RH, Goodman M..  (1997)  Lanthionine-somatostatin analogs: synthesis, characterization, biological activity, and enzymatic stability studies.,  40  (14): [PMID:9216843] [10.1021/jm960850i]

2. Melacini G, Zhu Q, Osapay G, Goodman M..  (1997)  A refined model for the somatostatin pharmacophore: conformational analysis of lanthionine-sandostatin analogs.,  40  (14): [PMID:9216844] [10.1021/jm960851a]

Source

Source(1):

• Scientific Literature