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ID: ALA415914
Max Phase: Preclinical
Molecular Formula: C40H64O12
Molecular Weight: 736.94
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): GNF-Pf-1094
Synonyms from Alternative Forms(1):
Canonical SMILES: C[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1
Standard InChI: InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-
Standard InChI Key: RMIXHJPMNBXMBU-QIIXEHPYSA-N
Associated Targets(Human)
KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)
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SN12C (47755 Activities)
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MDA-N (28205 Activities)
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NCI-H23 (49055 Activities)
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ACHN (49357 Activities)
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UO-31 (46270 Activities)
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HOP-92 (41141 Activities)
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HL-60 (67320 Activities)
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SF-539 (44845 Activities)
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DU-145 (51482 Activities)
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SK-MEL-5 (47095 Activities)
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Malme-3M (44254 Activities)
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K562 (73714 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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HOP-62 (47048 Activities)
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NCI/ADR-RES (33767 Activities)
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U-251 (51189 Activities)
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OVCAR-8 (47708 Activities)
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OVCAR-5 (45555 Activities)
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MDA-MB-231 (73002 Activities)
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SNB-19 (46794 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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A549 (127892 Activities)
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SNB-75 (44215 Activities)
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HCC 2998 (41480 Activities)
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HCT-15 (51914 Activities)
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HCT-116 (91556 Activities)
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SF-268 (49410 Activities)
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MCF7 (126967 Activities)
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EKVX (44102 Activities)
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PC-3 (62116 Activities)
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SK-OV-3 (52876 Activities)
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T47D (39041 Activities)
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UACC-62 (47335 Activities)
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NCI-H460 (60772 Activities)
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CAKI-1 (44928 Activities)
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MDA-MB-435 (38290 Activities)
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SF-295 (48000 Activities)
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IGROV-1 (47897 Activities)
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Hs-578T (29457 Activities)
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UACC-257 (46019 Activities)
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786-0 (47912 Activities)
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CCRF-CEM (65223 Activities)
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NCI-H226 (44470 Activities)
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HT-29 (80576 Activities)
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SK-MEL-28 (48833 Activities)
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RXF 393 (41971 Activities)
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COLO 205 (50209 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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HL (112 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 736.94 | Molecular Weight (Monoisotopic): 736.4398 | AlogP: 6.02 | #Rotatable Bonds: 0 |
| Polar Surface Area: 142.12 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.44 | CX LogD: 5.44 |
| Aromatic Rings: 0 | Heavy Atoms: 52 | QED Weighted: 0.21 | Np Likeness Score: 0.50 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Karhu E, Isojärvi J, Vuorela P, Hanski L, Fallarero A.. (2017) Identification of Privileged Antichlamydial Natural Products by a Ligand-Based Strategy., 80 (10): [PMID:29043803] [10.1021/acs.jnatprod.6b01052] |
Source
Source(2):