| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA496193
Max Phase: Preclinical
Molecular Formula: C25H36O6
Molecular Weight: 432.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CC(=O)O/C1=C\C=C(/C)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(C(=O)O)[C@@H]2[C@@H](O)C[C@@]1(C)O
Standard InChI: InChI=1S/C25H36O6/c1-15(7-9-18-16(2)13-20(27)31-18)8-10-19-23(3)11-6-12-24(4,22(28)29)21(23)17(26)14-25(19,5)30/h7,9,13,17,19,21,26,30H,6,8,10-12,14H2,1-5H3,(H,28,29)/b15-7+,18-9-/t17-,19+,21+,23+,24+,25+/m0/s1
Standard InChI Key: ZZIIUCYVTHXMHB-HXHNTWCGSA-N
Associated Targets(Human)
MCF7 126967 Activities
HEK293 82097 Activities
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Tubulin--tyrosine ligase 25 Activities
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Associated Targets(non-human)
J774.A1 2436 Activities
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Serum albumin 1163 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: 432.56 | Molecular Weight (Monoisotopic): 432.2512 | AlogP: 4.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.06 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.66 | CX Basic pKa: | CX LogP: 3.32 | CX LogD: 0.64 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.56 | Np Likeness Score: 2.68 |
References
| 1. Dal Piaz F, Vassallo A, Lepore L, Tosco A, Bader A, De Tommasi N.. (2009) Sesterterpenes as tubulin tyrosine ligase inhibitors. First insight of structure-activity relationships and discovery of new lead., 52 (12): [PMID:19459643] [10.1021/jm801637f] |
Source
Source(1):