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ID: ALA308183
Max Phase: Preclinical
Molecular Formula: C25H35NO9
Molecular Weight: 493.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C
Standard InChI: InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3
Standard InChI Key: JJSYXNQGLHBRRK-UHFFFAOYSA-N
Associated Targets(Human)
Ryanodine receptor 1 56 Activities
MDA-N 28205 Activities
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SN12C 47755 Activities
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ACHN 49357 Activities
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NCI-H23 49055 Activities
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HOP-92 41141 Activities
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UO-31 46270 Activities
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DU-145 51482 Activities
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HL-60 67320 Activities
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SK-MEL-5 47095 Activities
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SF-539 44845 Activities
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K562 73714 Activities
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Malme-3M 44254 Activities
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A498 42825 Activities
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OVCAR-3 48710 Activities
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MOLT-4 49676 Activities
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NCI/ADR-RES 33767 Activities
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HOP-62 47048 Activities
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OVCAR-8 47708 Activities
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U-251 51189 Activities
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SNB-19 46794 Activities
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OVCAR-5 45555 Activities
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MDA-MB-231 73002 Activities
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TK-10 45540 Activities
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SR 39847 Activities
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SW-620 52400 Activities
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KM12 47707 Activities
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NCI-H522 44358 Activities
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M14 47487 Activities
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NCI-H322M 45589 Activities
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RPMI-8226 44974 Activities
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OVCAR-4 44535 Activities
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LOX IMVI 44321 Activities
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BT-549 31254 Activities
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SK-MEL-2 46422 Activities
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HCC 2998 41480 Activities
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A549 127892 Activities
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SNB-75 44215 Activities
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HCT-116 91556 Activities
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HCT-15 51914 Activities
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EKVX 44102 Activities
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SF-268 49410 Activities
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PC-3 62116 Activities
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MCF7 126967 Activities
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SK-OV-3 52876 Activities
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T47D 39041 Activities
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NCI-H460 60772 Activities
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UACC-62 47335 Activities
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CAKI-1 44928 Activities
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SF-295 48000 Activities
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MDA-MB-435 38290 Activities
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IGROV-1 47897 Activities
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786-0 47912 Activities
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Hs-578T 29457 Activities
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UACC-257 46019 Activities
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CCRF-CEM 65223 Activities
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HT-29 80576 Activities
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NCI-H226 44470 Activities
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RXF 393 41971 Activities
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SK-MEL-28 48833 Activities
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COLO 205 50209 Activities
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Associated Targets(non-human)
Ryanodine receptor 1 126 Activities
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Rattus norvegicus 775804 Activities
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Ryanodine receptor 3 35 Activities
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Ryanodine receptor 2 12 Activities
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 493.55 | Molecular Weight (Monoisotopic): 493.2312 | AlogP: -0.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 172.70 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.22 | CX Basic pKa: | CX LogP: 0.10 | CX LogD: 0.10 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.28 | Np Likeness Score: 2.51 |
References
| 1. Jefferies PR, Blumenkopf TA, Gengo PJ, Cole LC, Casida JE.. (1996) Ryanodine action at calcium release channels. 1. importance of hydroxyl substituents., 39 (12): [PMID:8691427] [10.1021/jm950711l] |
| 2. Jefferies PR, Gengo PJ, Watson MJ, Casida JE.. (1996) Ryanodine action at calcium release channels. 2. relation to substituents of the cyclohexane ring., 39 (12): [PMID:8691428] [10.1021/jm950712d] |
| 3. PubChem BioAssay data set, |
Source
Source(2):