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(3S,6R,9S,12R,15S,18R)-18-Amino-9-(4-amino-butyl)-15-benzyl-6-((R)-1-hydroxy-ethyl)-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaaza-cyclononadecane-3-carboxylic acid

ID: ALA306702

PubChem CID: 44311888

Max Phase: Preclinical

Molecular Formula: C36H48N8O8S

Molecular Weight: 752.90

Molecule Type: Protein

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSC[C@H](C(=O)O)NC1=O

Standard InChI:  InChI=1S/C36H48N8O8S/c1-20(45)30-35(50)43-29(36(51)52)19-53-18-24(38)31(46)41-27(15-21-9-3-2-4-10-21)33(48)42-28(16-22-17-39-25-12-6-5-11-23(22)25)34(49)40-26(32(47)44-30)13-7-8-14-37/h2-6,9-12,17,20,24,26-30,39,45H,7-8,13-16,18-19,37-38H2,1H3,(H,40,49)(H,41,46)(H,42,48)(H,43,50)(H,44,47)(H,51,52)/t20-,24+,26+,27+,28-,29-,30-/m1/s1

Standard InChI Key:  UVIRGNNFCYBSOY-AVTGEJSLSA-N

Molfile:  

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M  END

Associated Targets(Human)

SSTR4 Tclin Somatostatin receptor 4 (1125 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Sstr2 Somatostatin receptor 2 (35 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Sstr3 Somatostatin receptor 3 (102 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Sstr5 Somatostatin receptor 5 (13 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: ProteinTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 752.90Molecular Weight (Monoisotopic): 752.3316AlogP: -0.95#Rotatable Bonds: 10
Polar Surface Area: 270.86Molecular Species: ZWITTERIONHBA: 10HBD: 10
#RO5 Violations: 2HBA (Lipinski): 16HBD (Lipinski): 12#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.63CX Basic pKa: 10.19CX LogP: -3.28CX LogD: -3.74
Aromatic Rings: 3Heavy Atoms: 53QED Weighted: 0.11Np Likeness Score: 0.80

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]

Source