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((4S,4aS,8aR)-2-((S)-3-(benzo[c][1,2,5]thiadiazol-5-yl)-2-methylpropyl)decahydroisoquinolin-4-yl)(4-(3,4-difluorophenyl)piperazin-1-yl)methanone fumarate

ID: ALA1076623

PubChem CID: 46880585

Max Phase: Preclinical

Molecular Formula: C34H41F2N5O5S

Molecular Weight: 553.72

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  C[C@@H](Cc1ccc2nsnc2c1)CN1C[C@@H]2CCCC[C@@H]2[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1.O=C(O)/C=C/C(=O)O

Standard InChI:  InChI=1S/C30H37F2N5OS.C4H4O4/c1-20(14-21-6-9-28-29(15-21)34-39-33-28)17-35-18-22-4-2-3-5-24(22)25(19-35)30(38)37-12-10-36(11-13-37)23-7-8-26(31)27(32)16-23;5-3(6)1-2-4(7)8/h6-9,15-16,20,22,24-25H,2-5,10-14,17-19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,22-,24-,25+;/m0./s1

Standard InChI Key:  IZJQLAVGJBYCQR-BDQNSCOVSA-N

Molfile:  

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M  END

Associated Targets(Human)

SSTR5 Tclin Somatostatin receptor 5 (1477 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SSTR4 Tclin Somatostatin receptor 4 (1125 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SSTR2 Tclin Somatostatin receptor 2 (1526 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SSTR1 Tclin Somatostatin receptor 1 (861 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SSTR3 Tclin Somatostatin receptor 3 (1562 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Sstr2 Somatostatin receptor 2 (164 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Sstr1 Somatostatin receptor 1 (154 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Calculated Properties

Molecular Weight: 553.72Molecular Weight (Monoisotopic): 553.2687AlogP: 5.24#Rotatable Bonds: 6
Polar Surface Area: 52.57Molecular Species: BASEHBA: 6HBD:
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 10.59CX LogP: 6.13CX LogD: 3.11
Aromatic Rings: 3Heavy Atoms: 39QED Weighted: 0.42Np Likeness Score: -1.28

References

1. Troxler T, Hurth K, Schuh KH, Schoeffter P, Langenegger D, Enz A, Hoyer D..  (2010)  Decahydroisoquinoline derivatives as novel non-peptidic, potent and subtype-selective somatostatin sst(3) receptor antagonists.,  20  (5): [PMID:20137944] [10.1016/j.bmcl.2010.01.063]

Source