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ID: ALA5278417
Max Phase: Preclinical
Molecular Formula: C51H54BF2N5O3S
Molecular Weight: 865.90
Associated Items:
Canonical SMILES: O=C(COc1ccc(-c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCCCn1cc(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc21
Standard InChI: InChI=1S/C51H54BF2N5O3S/c53-52(54)58-41(34-42-21-25-48(59(42)52)49-17-11-33-63-49)20-24-46(58)38-18-22-43(23-19-38)61-37-50(60)55-28-8-1-2-9-30-57-35-39(44-14-4-6-16-47(44)57)12-7-10-29-56-31-26-51(27-32-56)45-15-5-3-13-40(45)36-62-51/h3-6,11,13-25,33-35H,1-2,7-10,12,26-32,36-37H2,(H,55,60)
Standard InChI Key: IKSSSOWOJYECQR-UHFFFAOYSA-N
Molfile:
RDKit 2D 63 72 0 0 0 0 0 0 0 0999 V2000 2.1328 0.4805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 -0.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1865 -0.8065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 -0.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0316 -1.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2112 -1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 -2.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 -2.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -3.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 -3.4188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5095 -4.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3159 -3.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 -4.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 -5.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2548 -4.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3917 -3.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1053 -2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1053 -1.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8177 -1.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8177 -0.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5301 -0.2555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5301 0.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2441 0.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9582 0.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4810 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3092 -0.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9219 -1.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7061 -1.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8775 -0.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2652 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2652 0.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4810 1.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9582 -0.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2441 -0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6488 -2.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3416 0.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6763 0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4966 0.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 1.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6522 1.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1367 1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9571 1.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4958 0.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2495 0.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1647 1.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3585 1.8462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1051 2.6307 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 6.6746 2.1309 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9172 3.2630 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6579 3.2426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5730 4.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8593 4.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0942 4.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5933 4.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0613 5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8593 5.2938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3269 4.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8775 3.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 3.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7175 2.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 0.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9810 0.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 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 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 11 1 0 15 16 2 0 12 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 31 30 1 0 26 31 2 0 31 32 1 0 33 25 1 0 32 33 1 0 25 34 1 0 35 22 1 0 34 35 1 0 36 10 1 0 17 36 2 0 2 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 47 43 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 48 51 1 0 51 52 2 0 52 53 1 0 53 54 2 0 54 55 1 0 55 56 2 0 57 53 1 0 56 57 1 0 52 58 1 0 58 59 2 0 60 51 1 0 59 60 1 0 61 46 1 0 60 61 2 0 42 62 1 0 63 39 1 0 62 63 2 0 M CHG 2 48 -1 51 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: 865.90 | Molecular Weight (Monoisotopic): 865.4008 | AlogP: ┄ | #Rotatable Bonds: ┄ |
Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
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(1):