| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4159563
Max Phase: Preclinical
Molecular Formula: C26H28O6
Molecular Weight: 436.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=C(O)C(=O)/C(=C(\O)[C@H]2CC=C(CCC=C(C)C)C[C@@H]2c2ccccc2)C(=O)C1=O
Standard InChI: InChI=1S/C26H28O6/c1-15(2)8-7-9-16-12-13-18(19(14-16)17-10-5-4-6-11-17)21(27)20-22(28)24(30)26(32-3)25(31)23(20)29/h4-6,8,10-12,18-19,27,30H,7,9,13-14H2,1-3H3/b21-20+/t18-,19+/m0/s1
Standard InChI Key: XRHXTEBYWMFWMS-QUQDIQEOSA-N
Associated Targets(Human)
Bcl-xL/BAK 60 Activities
Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist 60 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HEK293 82097 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KB 17409 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: 436.50 | Molecular Weight (Monoisotopic): 436.1886 | AlogP: 4.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.90 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.57 | CX Basic pKa: | CX LogP: 4.75 | CX LogD: -1.01 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.22 | Np Likeness Score: 1.49 |
References
| 1. Gény C, Abou Samra A, Retailleau P, Iorga BI, Nedev H, Awang K, Roussi F, Litaudon M, Dumontet V.. (2017) (+)- and (-)-Ecarlottones, Uncommon Chalconoids from Fissistigma latifolium with Pro-Apoptotic Activity., 80 (12): [PMID:29160716] [10.1021/acs.jnatprod.7b00494] |
Source
Source(1):