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(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:
RDKit 2D
45 49 0 0 0 0 0 0 0 0999 V2000
-7.1643 -0.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4497 -0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7377 -0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7377 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4479 -1.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1643 -1.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4497 0.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4479 -2.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7333 -2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0231 -1.7530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3086 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5941 -1.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3086 -0.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8796 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2148 -1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4167 -1.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6929 -1.1352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5477 -1.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3028 -0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7612 -2.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3445 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2031 -2.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0214 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0214 0.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7360 0.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7360 1.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4504 1.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4504 2.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1650 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8795 2.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8795 1.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5940 1.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5940 0.5147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3086 0.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0232 0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7352 0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7352 -0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0251 -1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3086 -0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4497 -1.1350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4497 -1.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1643 -0.7226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2088 1.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0080 1.4133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3383 0.6553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
1 6 1 0
6 5 2 0
2 7 1 0
5 8 1 0
8 9 1 0
4 10 1 0
10 11 1 0
11 12 1 0
11 13 2 0
12 14 1 0
15 14 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 14 1 0
18 20 1 0
20 21 1 0
16 22 1 0
22 21 1 0
17 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
35 34 1 0
36 35 1 0
37 36 1 0
38 37 2 0
39 38 1 0
34 39 2 0
40 37 1 0
40 41 1 0
40 42 2 0
35 43 2 0
43 44 1 0
45 44 1 0
36 45 2 0
M CHG 2 40 1 41 -1
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 622.77Molecular Weight (Monoisotopic): 622.3479AlogP: 7.61#Rotatable Bonds: 16Polar Surface Area: 144.89Molecular Species: BASEHBA: 10HBD: 2#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 2#RO5 Violations (Lipinski): 3CX Acidic pKa: 12.27CX Basic pKa: 8.73CX LogP: 6.99CX LogD: 5.65Aromatic 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 ]