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ID: ALA5281223
Max Phase: Preclinical
Molecular Formula: C64H80IN5O2
Molecular Weight: 951.38
Associated Items:
Canonical SMILES: C[N+]1=C(/C=C/C=C/C=C/C=C2\N(CCCCCC(=O)NCCCCCCn3cc(CCCCN4CCC5(CC4)OCc4ccccc45)c4ccccc43)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-]
Standard InChI: InChI=1S/C64H79N5O2.HI/c1-62(2)54-32-18-21-35-57(54)66(5)59(62)37-12-7-6-8-13-38-60-63(3,4)55-33-19-22-36-58(55)69(60)45-26-11-14-39-61(70)65-42-24-9-10-25-44-68-48-50(52-30-16-20-34-56(52)68)28-23-27-43-67-46-40-64(41-47-67)53-31-17-15-29-51(53)49-71-64;/h6-8,12-13,15-22,29-38,48H,9-11,14,23-28,39-47,49H2,1-5H3;1H
Standard InChI Key: VKTMFMIRJHBYDG-UHFFFAOYSA-N
Molfile:
RDKit 2D 72 79 0 0 0 0 0 0 0 0999 V2000 3.6607 -1.8973 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.5586 1.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0435 0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8639 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1994 1.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0198 1.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3554 2.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1758 2.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5114 2.9745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3182 3.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9856 2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7393 2.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8255 3.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1582 4.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4045 3.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6509 4.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 4.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0633 5.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0989 3.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 3.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7935 3.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9731 3.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4883 2.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 2.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1829 1.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 2.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8776 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1388 2.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 1.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2022 0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4651 0.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 -0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3746 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 -0.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 0.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 0.5798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9171 0.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 -0.2985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 -0.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5520 -1.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7315 -1.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 -1.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4244 -2.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 -2.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5803 -2.9042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 -2.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8859 -2.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6004 -2.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6004 -1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3148 -0.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3148 -0.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0293 0.2602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7436 -0.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4581 0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4581 1.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5443 1.9057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3512 2.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7637 1.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2117 0.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4666 -0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2735 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8255 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5706 1.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7436 1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0293 1.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7997 -3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 -4.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0968 -4.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2898 -5.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7378 -4.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9927 -3.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 10 2 0 14 15 1 0 16 15 1 0 16 17 1 0 16 18 1 0 9 19 1 0 19 16 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 28 27 1 0 28 29 1 0 28 30 1 0 31 28 1 0 32 31 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 31 36 1 0 27 37 2 0 37 32 1 0 37 38 1 0 3 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 47 46 1 0 48 47 2 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 54 53 1 0 55 54 1 0 56 55 1 0 57 56 1 0 58 57 1 0 59 58 1 0 56 60 1 0 60 59 2 0 60 61 1 0 61 62 2 0 62 63 1 0 63 64 2 0 59 64 1 0 65 56 1 0 53 66 1 0 66 65 1 0 67 48 1 0 67 68 1 0 68 69 2 0 69 70 1 0 70 71 2 0 46 72 1 0 72 67 2 0 71 72 1 0 M CHG 2 1 -1 37 1 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 951.38 | Molecular Weight (Monoisotopic): 950.6307 | AlogP: 13.78 | #Rotatable Bonds: 22 |
Polar Surface Area: 52.75 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
#RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: ┄ | CX Basic pKa: 9.58 | CX LogP: 10.46 | CX LogD: 8.30 |
Aromatic Rings: 5 | Heavy Atoms: 71 | QED Weighted: 0.04 | Np Likeness Score: -0.32 |
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] |
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