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ID: ALA4169503
Max Phase: Preclinical
Molecular Formula: C27H31NO5
Molecular Weight: 449.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(/COC(=O)CCCc3c[nH]c4ccccc34)CC[C@@H]12
Standard InChI: InChI=1S/C27H31NO5/c1-17-20-13-12-18(7-6-14-27(2)25(33-27)24(20)32-26(17)30)16-31-23(29)11-5-8-19-15-28-22-10-4-3-9-21(19)22/h3-4,7,9-10,15,20,24-25,28H,1,5-6,8,11-14,16H2,2H3/b18-7+/t20-,24-,25+,27+/m0/s1
Standard InChI Key: JYHYVLBXGLGGEN-ZEJBMCITSA-N
Associated Targets(Human)
SF-295 48000 Activities
SF-539 44845 Activities
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SNB-19 46794 Activities
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SNB-75 44215 Activities
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U-251 51189 Activities
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M14 47487 Activities
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Malme-3M 44254 Activities
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LOX IMVI 44321 Activities
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MDA-MB-435 38290 Activities
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SK-MEL-2 46422 Activities
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SK-MEL-28 48833 Activities
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SK-MEL-5 47095 Activities
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UACC-257 46019 Activities
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UACC-62 47335 Activities
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SF-268 49410 Activities
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IGROV-1 47897 Activities
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SW-620 52400 Activities
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KM12 47707 Activities
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HT-29 80576 Activities
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HCT-15 51914 Activities
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HCT-116 91556 Activities
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HCC 2998 41480 Activities
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COLO 205 50209 Activities
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NCI-H522 44358 Activities
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NCI-H460 60772 Activities
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NCI-H322M 45589 Activities
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NCI-H23 49055 Activities
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NCI-H226 44470 Activities
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HOP-92 41141 Activities
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HOP-62 47048 Activities
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EKVX 44102 Activities
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A549 127892 Activities
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SR 39847 Activities
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RPMI-8226 44974 Activities
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CCRF-CEM 65223 Activities
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HL-60(TB) 4309 Activities
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K562 73714 Activities
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MOLT-4 49676 Activities
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OVCAR-3 48710 Activities
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OVCAR-4 44535 Activities
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OVCAR-5 45555 Activities
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OVCAR-8 47708 Activities
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NCI/ADR-RES 33767 Activities
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SK-OV-3 52876 Activities
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786-0 47912 Activities
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A498 42825 Activities
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ACHN 49357 Activities
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CAKI-1 44928 Activities
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RXF 393 41971 Activities
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SN12C 47755 Activities
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TK-10 45540 Activities
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UO-31 46270 Activities
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PC-3 62116 Activities
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DU-145 51482 Activities
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MCF7 126967 Activities
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MDA-MB-231 73002 Activities
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Hs-578T 29457 Activities
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BT-549 31254 Activities
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T47D 39041 Activities
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MDA-MB-468 9477 Activities
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Molecule Features
| Natural Product: No | 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: 449.55 | Molecular Weight (Monoisotopic): 449.2202 | AlogP: 4.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.92 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.05 | CX LogD: 5.05 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.30 | Np Likeness Score: 1.99 |
References
| 1. Bommagani S, Ponder J, Penthala NR, Janganati V, Jordan CT, Borrelli MJ, Crooks PA.. (2017) Indole carboxylic acid esters of melampomagnolide B are potent anticancer agents against both hematological and solid tumor cells., 136 [PMID:28525840] [10.1016/j.ejmech.2017.05.031] |
Source
Source(1):