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ID: ALA3628032
Max Phase: Preclinical
Molecular Formula: C20H26O7
Molecular Weight: 378.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C(\C)C(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O
Standard InChI: InChI=1S/C20H26O7/c1-5-11(2)17(22)25-10-13-16-14(21)8-12(3)20(24)7-6-19(4,27-20)9-15(16)26-18(13)23/h5,9,12,14,21,24H,6-8,10H2,1-4H3/b11-5+,15-9+/t12-,14+,19-,20+/m1/s1
Standard InChI Key: CXGKQKUIHGHUEP-BFWKSYKFSA-N
Associated Targets(Human)
U-251 51189 Activities
Signal transducer and activator of transcription 3 3313 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Mitogen-activated protein kinase; ERK1/ERK2 651 Activities
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MDA-MB-231 73002 Activities
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MCF7 126967 Activities
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eIF-2-alpha kinase activator GCN1 9 Activities
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Microtubule-associated protein 1B 14 Activities
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Heat shock protein HSP105 8 Activities
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U373 MG 658 Activities
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Associated Targets(non-human)
Signal transducer and activator of transcription 1 63 Activities
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Signal transducer and activator of transcription 1/ 3 13 Activities
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Signal transducer and activator of transcription 3 376 Activities
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Mitogen-activated protein kinase 1 and 3 (ERK2 and ERK1) 70 Activities
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Mus musculus 284745 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: 378.42 | Molecular Weight (Monoisotopic): 378.1679 | AlogP: 1.89 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.83 | CX Basic pKa: | CX LogP: 1.90 | CX LogD: 1.90 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: 2.88 |
References
| 1. Miklossy G, Youn UJ, Yue P, Zhang M, Chen CH, Hilliard TS, Paladino D, Li Y, Choi J, Sarkaria JN, Kawakami JK, Wongwiwatthananukit S, Chen Y, Sun D, Chang LC, Turkson J.. (2015) Hirsutinolide Series Inhibit Stat3 Activity, Alter GCN1, MAP1B, Hsp105, G6PD, Vimentin, TrxR1, and Importin α-2 Expression, and Induce Antitumor Effects against Human Glioma., 58 (19): [PMID:26331426] [10.1021/acs.jmedchem.5b00686] |
Source
Source(1):