| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA496194
Max Phase: Preclinical
Molecular Formula: C25H36O5
Molecular Weight: 416.56
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)[C@@H]2[C@@H](O)C[C@@]1(C)O
Standard InChI: InChI=1S/C25H36O5/c1-16(7-9-19-17(2)13-21(28)30-19)8-10-20-24(4)12-6-11-23(3,15-26)22(24)18(27)14-25(20,5)29/h7,9,13,15,18,20,22,27,29H,6,8,10-12,14H2,1-5H3/b16-7+,19-9-/t18-,20+,22-,23-,24+,25+/m0/s1
Standard InChI Key: UJWSJDPROGMLGL-AWYLHJDVSA-N
Associated Targets(Human)
MCF7 126967 Activities
HEK293 82097 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tubulin--tyrosine ligase 25 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
J774.A1 2436 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serum albumin 1163 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 416.56 | Molecular Weight (Monoisotopic): 416.2563 | AlogP: 4.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: 2.75 |
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):