| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA496239
Max Phase: Preclinical
Molecular Formula: C25H38O5
Molecular Weight: 418.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CC(=O)O[C@@H]1[C@@H](O)/C=C(\C)CC[C@@H]1[C@@]2(C)CCC[C@@]3(C)CO[C@@H](C[C@@]1(C)O)[C@@H]32
Standard InChI: InChI=1S/C25H38O5/c1-15(11-17(26)21-16(2)12-20(27)30-21)7-8-19-24(4)10-6-9-23(3)14-29-18(22(23)24)13-25(19,5)28/h11-12,17-19,21-22,26,28H,6-10,13-14H2,1-5H3/b15-11+/t17-,18-,19+,21-,22-,23-,24+,25+/m0/s1
Standard InChI Key: GAOMOYCMAISIED-URISLNGFSA-N
Associated Targets(Human)
Tubulin--tyrosine ligase 25 Activities
MCF7 126967 Activities
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HEK293 82097 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: 418.57 | Molecular Weight (Monoisotopic): 418.2719 | AlogP: 3.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.43 | CX Basic pKa: | CX LogP: 3.42 | CX LogD: 3.42 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: 2.82 |
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):