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ID: ALA4579634
Max Phase: Preclinical
Molecular Formula: C15H20O6
Molecular Weight: 296.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1CCC(=O)[C@H](C)O
Standard InChI: InChI=1S/C15H20O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4,7-8,10,12-13,16H,5-6H2,1-3H3/b9-4+/t10-,12-,13-/m0/s1
Standard InChI Key: DZUFXUWCLMAHIK-VOUBRIMZSA-N
Associated Targets(Human)
SF-295 48000 Activities
SF-268 49410 Activities
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UACC-62 47335 Activities
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UACC-257 46019 Activities
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SK-MEL-5 47095 Activities
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SK-MEL-28 48833 Activities
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SK-MEL-2 46422 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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SF-539 44845 Activities
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SNB-19 46794 Activities
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U-251 51189 Activities
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MCF7 126967 Activities
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NCI/ADR-RES 33767 Activities
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MDA-MB-231 73002 Activities
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Hs-578T 29457 Activities
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MDA-MB-435 38290 Activities
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T47D 39041 Activities
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PC-3 62116 Activities
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DU-145 51482 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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UO-31 46270 Activities
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IGROV-1 47897 Activities
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SK-OV-3 52876 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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RPMI-8226 44974 Activities
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A549 127892 Activities
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EKVX 44102 Activities
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HOP-62 47048 Activities
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NCI-H226 44470 Activities
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NCI-H23 49055 Activities
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NCI-H322M 45589 Activities
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NCI-H460 60772 Activities
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NCI-H522 44358 Activities
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COLO 205 50209 Activities
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HCC 2998 41480 Activities
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HCT-116 91556 Activities
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HCT-15 51914 Activities
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KM12 47707 Activities
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SW-620 52400 Activities
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HOP-92 41141 Activities
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BT-549 31254 Activities
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MDA-MB-468 9477 Activities
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SR 39847 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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
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Properties
| Molecular Weight: 296.32 | Molecular Weight (Monoisotopic): 296.1260 | AlogP: 1.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.72 | CX Basic pKa: | CX LogP: 2.26 | CX LogD: 2.26 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.58 | Np Likeness Score: 2.86 |
References
| 1. Aljahdali AZ, Freedman SA, Scott J, Li M, O'Doherty GA.. (2019) Synthesis and direct comparison of the anticancer activities of phomopsolides D and E and two 7-oxa-/7-aza-analogues., 10 (7): [PMID:31391894] [10.1039/C9MD00121B] |
Source
Source(1):