(1R,5S)-9-(10-((7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)decyl)-9-azabicyclo[3.3.1]nonan-3-yl (2-methoxy-5-methylphenyl)carbamate

ID: ALA5283909

Max Phase: Preclinical

Molecular Formula: C33H46N6O6

Molecular Weight: 622.77

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2CCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12

Standard InChI:  InChI=1S/C33H46N6O6/c1-23-14-17-30(43-2)28(20-23)35-33(40)44-26-21-24-12-11-13-25(22-26)38(24)19-10-8-6-4-3-5-7-9-18-34-27-15-16-29(39(41)42)32-31(27)36-45-37-32/h14-17,20,24-26,34H,3-13,18-19,21-22H2,1-2H3,(H,35,40)

Standard InChI Key:  HNRCOVCQYPHDKH-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  40   1  41  -1
M  END

Alternative Forms

  1. Parent:

    ALA5283909

    ---

Associated Targets(non-human)

SIGMAR1 Sigma-1 receptor (3326 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Tmem97 Sigma intracellular receptor 2 (922 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 622.77Molecular Weight (Monoisotopic): 622.3479AlogP: 7.61#Rotatable Bonds: 16
Polar Surface Area: 144.89Molecular Species: BASEHBA: 10HBD: 2
#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 2#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.27CX Basic pKa: 8.73CX LogP: 6.99CX LogD: 5.65
Aromatic Rings: 3Heavy Atoms: 45QED Weighted: 0.09Np Likeness Score: -0.92

References

1. Abatematteo FS, Majellaro M, Montsch B, Prieto-Díaz R, Niso M, Contino M, Stefanachi A, Riganti C, Mangiatordi GF, Delre P, Heffeter P, Sotelo E, Abate C..  (2023)  Development of Fluorescent 4-[4-(3H-Spiro[isobenzofuran-1,4'-piperidin]-1'-yl)butyl]indolyl Derivatives as High-Affinity Probes to Enable the Study of σ Receptors via Fluorescence-Based Techniques.,  66  (6): [PMID:36919956] [10.1021/acs.jmedchem.2c01227]

Source