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ID: ALA4438535
Max Phase: Preclinical
Molecular Formula: C31H38O5
Molecular Weight: 490.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCOC(=O)/C(C)=C(C)\C=C\[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4C4=CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C
Standard InChI: InChI=1S/C31H38O5/c1-7-17-35-28(33)19(3)18(2)13-16-30(5,34)23-12-11-20-25-21(14-15-29(20,23)4)31(6)22(26-27(25)36-26)9-8-10-24(31)32/h1,8-10,13,16,20-21,23,25-27,34H,11-12,14-15,17H2,2-6H3/b16-13+,19-18-/t20-,21-,23-,25-,26+,27-,29-,30-,31+/m0/s1
Standard InChI Key: LIRXEOFSZLYPML-ALJSKACMSA-N
Associated Targets(Human)
Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 53 Activities
Voltage-dependent anion-selective channel protein 2 5 Activities
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Reticulon-4 9 Activities
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Cytochrome b5 type B 5 Activities
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Cytoskeleton-associated protein 4 7 Activities
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Microsomal glutathione S-transferase 3 13 Activities
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Mitochondrial import receptor subunit TOM40 homolog 4 Activities
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Glutathione transferase omega 1 164 Activities
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Mitochondrial carrier homolog 2 4 Activities
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Glucocorticoid receptor 14987 Activities
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Voltage-dependent anion-selective channel protein 3 4 Activities
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SH-SY5Y 11521 Activities
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Keratin, type II cuticular Hb1 1 Activities
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Keratin, type II cuticular Hb6 1 Activities
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Keratin, type II cuticular Hb3 1 Activities
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Keratin, type II cuticular Hb5 1 Activities
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Putative keratin-87 protein 1 Activities
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Serine/threonine-protein kinase greatwall 23 Activities
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WD repeat and HMG-box DNA-binding protein 1 3 Activities
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Transcription intermediary factor 1-beta 21 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Heterogeneous nuclear ribonucleoprotein F 1 Activities
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Polyubiquitin-B 1 Activities
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Ubiquitin-40S ribosomal protein S27a 1 Activities
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Ubiquitin-60S ribosomal protein L40 1 Activities
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Polyubiquitin-C 1 Activities
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Glutamate--cysteine ligase regulatory subunit 3 Activities
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Heat shock protein beta-1 172 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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MKI67 FHA domain-interacting nucleolar phosphoprotein 1 Activities
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Aldo-keto reductase family 1 member C2 639 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 490.64 | Molecular Weight (Monoisotopic): 490.2719 | AlogP: 4.72 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.13 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.88 | CX LogD: 4.88 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.20 | Np Likeness Score: 2.19 |
References
| 1. Crane EA, Heydenreuter W, Beck KR, Strajhar P, Vomacka J, Smiesko M, Mons E, Barth L, Neuburger M, Vedani A, Odermatt A, Sieber SA, Gademann K.. (2019) Profiling withanolide A for therapeutic targets in neurodegenerative diseases., 27 (12): [PMID:30929949] [10.1016/j.bmc.2019.03.022] |
Source
Source(1):