| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4457649
Max Phase: Preclinical
Molecular Formula: C19H22O3
Molecular Weight: 298.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C[C@]1(C)CC2=C(O)C(=O)C3=C(CCCC3(C)C)C2=CC1=O
Standard InChI: InChI=1S/C19H22O3/c1-5-19(4)10-13-12(9-14(19)20)11-7-6-8-18(2,3)15(11)17(22)16(13)21/h5,9,21H,1,6-8,10H2,2-4H3/t19-/m1/s1
Standard InChI Key: KQPLUKSSTZDQCK-LJQANCHMSA-N
Associated Targets(Human)
HeLa 62764 Activities
Ubiquitin-like modifier-activating enzyme 1 57 Activities
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Ubiquitin-conjugating enzyme E2 N/Ubiquitin-conjugating enzyme E2 variant 1 12 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tumour suppressor p53/oncoprotein Mdm2 2075 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ubiquitin carboxyl-terminal hydrolase 7 837 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 298.38 | Molecular Weight (Monoisotopic): 298.1569 | AlogP: 3.98 | #Rotatable Bonds: 1 |
| Polar Surface Area: 54.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.53 | CX Basic pKa: | CX LogP: 3.59 | CX LogD: 3.58 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: 2.08 |
References
| 1. Kato H, Sebe M, Nagaki M, Eguchi K, Kagiyama I, Hitora Y, Frisvad JC, Williams RM, Tsukamoto S.. (2019) Taichunins A-D, Norditerpenes from Aspergillus taichungensis (IBT 19404)., 82 (5): [PMID:30995043] [10.1021/acs.jnatprod.8b01032] |
Source
Source(1):